4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C22H17ClN6OS — CID 5303911

About 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 5303911) has the molecular formula C22H17ClN6OS and a molecular weight of 448.94 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 5303911
• Molecular Formula: C22H17ClN6OS
• Molecular Weight: 448.94 g/mol
• Exact Mass: 448.09
• IUPAC Name: 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc(Cl)cc1-n1c(Cn2c(-c3ccccn3)nc3ccccc32)n[nH]c1=S
• InChI: InChI=1S/C22H17ClN6OS/c1-30-19-10-9-14(23)12-18(19)29-20(26-27-22(29)31)13-28-17-8-3-2-6-15(17)25-21(28)16-7-4-5-11-24-16/h2-12H,13H2,1H3,(H,27,31)
• InChIKey: QLKDZJIVKUQGHQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 5303911) is 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cl)cc1-n1c(Cn2c(-c3ccccn3)nc3ccccc32)n[nH]c1=S.

What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is QLKDZJIVKUQGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6OS/c1-30-19-10-9-14(23)12-18(19)29-20(26-27-22(29)31)13-28-17-8-3-2-6-15(17)25-21(28)16-7-4-5-11-24-16/h2-12H,13H2,1H3,(H,27,31).

What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?

4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 448.94 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5303911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).