3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide

C98H95N39O6S2 — CID 157145058

About 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide

3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 157145058) has the molecular formula C98H95N39O6S2 and a molecular weight of 1979.24 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 157145058
• Molecular Formula: C98H95N39O6S2
• Molecular Weight: 1979.24 g/mol
• Exact Mass: 1977.78
• IUPAC Name: 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide
• SMILES: O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3[nH]ccc3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3nc[nH]c3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3occc3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3sccc3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3scnc3c2)n[nH]1
• InChI: InChI=1S/C20H20N8O.C20H19N7O2.C20H19N7OS.C19H19N9O.C19H18N8OS/c29-20(24-16-12-22-5-4-17(16)28-9-7-21-8-10-28)19-25-18(26-27-19)14-1-2-15-13(11-14)3-6-23-15;2*28-20(23-15-12-22-5-3-16(15)27-8-6-21-7-9-27)19-24-18(25-26-19)14-1-2-17-13(11-14)4-10-29-17;29-19(24-15-10-21-4-3-16(15)28-7-5-20-6-8-28)18-25-17(26-27-18)12-1-2-13-14(9-12)23-11-22-13;28-19(23-14-10-21-4-3-15(14)27-7-5-20-6-8-27)18-24-17(25-26-18)12-1-2-16-13(9-12)22-11-29-16/h1-6,11-12,21,23H,7-10H2,(H,24,29)(H,25,26,27);2*1-5,10-12,21H,6-9H2,(H,23,28)(H,24,25,26);1-4,9-11,20H,5-8H2,(H,22,23)(H,24,29)(H,25,26,27);1-4,9-11,20H,5-8H2,(H,23,28)(H,24,25,26)
• InChIKey: AKPMHYROAKYKRE-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 564.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1979.24
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide (CID 157145058) is 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3[nH]ccc3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3nc[nH]c3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3occc3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3sccc3c2)n[nH]1.O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2ccc3scnc3c2)n[nH]1.

What is the InChIKey of 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is AKPMHYROAKYKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O.C20H19N7O2.C20H19N7OS.C19H19N9O.C19H18N8OS/c29-20(24-16-12-22-5-4-17(16)28-9-7-21-8-10-28)19-25-18(26-27-19)14-1-2-15-13(11-14)3-6-23-15;2*28-20(23-15-12-22-5-3-16(15)27-8-6-21-7-9-27)19-24-18(25-26-19)14-1-2-17-13(11-14)4-10-29-17;29-19(24-15-10-21-4-3-16(15)28-7-5-20-6-8-28)18-25-17(26-27-18)12-1-2-13-14(9-12)23-11-22-13;28-19(23-14-10-21-4-3-15(14)27-7-5-20-6-8-27)18-24-17(25-26-18)12-1-2-16-13(9-12)22-11-29-16/h1-6,11-12,21,23H,7-10H2,(H,24,29)(H,25,26,27);2*1-5,10-12,21H,6-9H2,(H,23,28)(H,24,25,26);1-4,9-11,20H,5-8H2,(H,22,23)(H,24,29)(H,25,26,27);1-4,9-11,20H,5-8H2,(H,23,28)(H,24,25,26).

What are the key properties of 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide?

3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 1979.24 g/mol, XLogP of 10.57, 20 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 157145058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).