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

C26H19FN6OS — CID 135548651

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135548651) has the molecular formula C26H19FN6OS and a molecular weight of 482.54 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135548651
• Molecular Formula: C26H19FN6OS
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.13
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#C/C(=C(/O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H19FN6OS/c27-19-12-10-18(11-13-19)25-31-32-26(33(25)15-17-6-2-1-3-7-17)35-16-23(34)20(14-28)24-29-21-8-4-5-9-22(21)30-24/h1-13,34H,15-16H2,(H,29,30)/b23-20-
• InChIKey: FFOGHYGPMVKNBI-ATJXCDBQSA-N
• XLogP: 5.59
• 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	482.54
LogP ≤ 5	5.59
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 (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 135548651) is (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

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

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)c1nc2ccccc2[nH]1.

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

The InChIKey is FFOGHYGPMVKNBI-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H19FN6OS/c27-19-12-10-18(11-13-19)25-31-32-26(33(25)15-17-6-2-1-3-7-17)35-16-23(34)20(14-28)24-29-21-8-4-5-9-22(21)30-24/h1-13,34H,15-16H2,(H,29,30)/b23-20-.

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 482.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135548651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).