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

C26H19ClN6OS — CID 2450985

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

2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 2450985) has the molecular formula C26H19ClN6OS and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 2450985
• Molecular Formula: C26H19ClN6OS
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.10
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#CC(=C(O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H19ClN6OS/c27-20-11-5-4-10-18(20)25-31-32-26(33(25)15-17-8-2-1-3-9-17)35-16-23(34)19(14-28)24-29-21-12-6-7-13-22(21)30-24/h1-13,34H,15-16H2,(H,29,30)
• InChIKey: ZYQYPKMFQVYYSZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	6.11
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-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 2450985) is 2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#CC(=C(O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)c1nc2ccccc2[nH]1.

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

The InChIKey is ZYQYPKMFQVYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6OS/c27-20-11-5-4-10-18(20)25-31-32-26(33(25)15-17-8-2-1-3-9-17)35-16-23(34)19(14-28)24-29-21-12-6-7-13-22(21)30-24/h1-13,34H,15-16H2,(H,29,30).

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

2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 499.00 g/mol, XLogP of 6.11, 7 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-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 2450985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).