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

C25H16F2N6OS — CID 135466180

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135466180) has the molecular formula C25H16F2N6OS and a molecular weight of 486.51 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135466180
• Molecular Formula: C25H16F2N6OS
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.11
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#C/C(=C(/O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H16F2N6OS/c26-16-10-11-21(18(27)12-16)33-24(15-6-2-1-3-7-15)31-32-25(33)35-14-22(34)17(13-28)23-29-19-8-4-5-9-20(19)30-23/h1-12,34H,14H2,(H,29,30)/b22-17-
• InChIKey: YDIDYZXEAFRPCC-XLNRJJMWSA-N
• XLogP: 5.67
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	5.67
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-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 135466180) is (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-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-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1nc2ccccc2[nH]1.

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

The InChIKey is YDIDYZXEAFRPCC-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H16F2N6OS/c26-16-10-11-21(18(27)12-16)33-24(15-6-2-1-3-7-15)31-32-25(33)35-14-22(34)17(13-28)23-29-19-8-4-5-9-20(19)30-23/h1-12,34H,14H2,(H,29,30)/b22-17-.

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 486.51 g/mol, XLogP of 5.67, 6 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-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135466180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).