Table 1 Inhibitory compounds as anti-tubercular agents

1^a

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(tert-butyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

5.7268

6.0896

− 0.3628

0.1619

2

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

5.5023

5.3625

0.1398

0.2423

3^a

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

6.007

6.3186

− 0.3116

0.1304

4^a

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

5.0064

5.5561

− 0.5497

0.3033

5^a

3-(allylthio)-1H-1,2,4-triazole

5.7317

5.6841

0.0476

0.0303

6

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-(tert-butyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole

5.6376

5.5557

0.0819

0.3826

7

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole

4.7441

5.1002

− 0.3561

0.3538

8

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole

6.1674

5.9575

0.2099

0.0601

9^a

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

6.3713

6.9926

− 0.6213

0.3184

10

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-methyl-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

7.4134

7.2209

0.1925

0.0598

11

5-(4-nitrophenyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole

5.7441

6.3581

− 0.614

0.0714

12

5-(4-methoxyphenyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole

5.9258

6.0358

− 0.11

0.0424

13

5-(4-chlorophenyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole

7.5281

7.0701

0.458

0.0762

14

1-allyl-3-(tert-butyl)-5-(prop-2-yn-1-ylthio)-1H-1,2,4-triazole

6.3793

6.2871

0.0922

0.1938

15^a

1-allyl-5-(tert-butyl)-3-(prop-2-yn-1-ylthio)-1H-1,2,4-triazole

8.0615

7.5772

0.4843

0.0658

16

5-(allylthio)-3-methyl-1H-1,2,4-triazole

7.8807

7.7668

0.1139

0.0504

17

5-(allylthio)-3-(tert-butyl)-1H-1,2,4-triazole

6.4171

6.4769

− 0.0598

0.1296

18

5-(allylthio)-3-(4-nitrophenyl)-1H-1,2,4-triazole

5.9471

6.443

− 0.4959

0.0347

19

3-(allylthio)-5-(4-chlorophenyl)-1H-1,2,4-triazole

8.0899

7.7759

0.314

0.1757

20

3-(allylthio)-5-(4-methoxyphenyl)-1H-1,2,4-triazole

7.6397

7.7175

− 0.0778

0.3321

21

1-allyl-3-(allylthio)-1H-1,2,4-triazole

6.3981

5.9875

0.4106

0.4076

22

1-allyl-3-(allylthio)-5-methyl-1H-1,2,4-triazole

5.8131

6.3817

− 0.5686

0.2386

23

1-allyl-3-(allylthio)-5-(tert-butyl)-1H-1,2,4-triazole

6.2878

6.2104

0.0774

0.2302

24^a

1-allyl-3-(allylthio)-5-(4-nitrophenyl)-1H-1,2,4-triazole

8.0615

7.703

0.3585

0.2547

25

1-allyl-3-(allylthio)-5-(4-methoxyphenyl)-1H-1,2,4-triazole

7.366

6.8935

0.4725

0.3849

26

1-allyl-3-(allylthio)-5-(4-chlorophenyl)-1H-1,2,4-triazole

7.659

6.844

0.815

0.232

27^a

1-allyl-5-(allylthio)-1H-1,2,4-triazole

7.9432

7.7982

0.145

0.0307

28^a

1-allyl-5-(allylthio)-3-methyl-1H-1,2,4-triazole

7.9759

8.6181

− 0.6422

0.4921

29^a

1-allyl-5-(allylthio)-3-(tert-butyl)-1H-1,2,4-triazole

5.2717

7.6208

− 2.3491

0.3163

30

1-allyl-5-(allylthio)-3-(4-nitrophenyl)-1H-1,2,4-triazole

6.304

6.0214

0.2826

0.1944

31

1-allyl-5-(allylthio)-3-(4-methoxyphenyl)-1H-1,2,4-triazole

7.3233

7.1344

0.1889

0.4957

32

1-allyl-5-(allylthio)-3-(4-chlorophenyl)-1H-1,2,4-triazole

6.0097

6.995

− 0.9853

0.0482

33^a

3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole

5.5994

5.735

− 0.1356

0.095

34^a

5-methyl-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole

4.9074

5.7514

− 0.844

0.1017

35

5-(tert-butyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole

6.8568

6.9247

− 0.0679

0.178

1-benzyl-4-(((3-methyl-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

7.8456

7.1946

0.651

0.0981

37

4-(((1H-1,2,4-triazol-5-yl)thio)methyl)-1-benzyl-1H-1,2,3-triazole

7.3079

7.9753

− 0.6674

0.0334

38

1-benzyl-4-(((3-(tert-butyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole

7.314

7.7043

− 0.3903

0.7119

39

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole

6.8719

7.1271

− 0.2552

0.2365

40

1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-methyl-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole

7.9759

7.7716

0.2043

0.6105