2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile

C25H17ClN6OS — CID 5094553

About 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile

2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 5094553) has the molecular formula C25H17ClN6OS and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 5094553
• Molecular Formula: C25H17ClN6OS
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.09
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#CC(=C(O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H17ClN6OS/c26-17-10-12-18(13-11-17)32-24(16-6-2-1-3-7-16)30-31-25(32)34-15-22(33)19(14-27)23-28-20-8-4-5-9-21(20)29-23/h1-13,33H,15H2,(H,28,29)
• InChIKey: RUTFYUHVPPXWIW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 5094553) is 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#CC(=C(O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The InChIKey is RUTFYUHVPPXWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6OS/c26-17-10-12-18(13-11-17)32-24(16-6-2-1-3-7-16)30-31-25(32)34-15-22(33)19(14-27)23-28-20-8-4-5-9-21(20)29-23/h1-13,33H,15H2,(H,28,29).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 484.97 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 5094553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).