(Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide

C28H25N7O2S — CID 135736508

About (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide

(Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide (PubChem CID 135736508) has the molecular formula C28H25N7O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
• PubChem CID: 135736508
• Molecular Formula: C28H25N7O2S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.18
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
• SMILES: CN(C)C=O.N#C/C(=C(/O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H18N6OS.C3H7NO/c26-15-19(23-27-20-13-7-8-14-21(20)28-23)22(32)16-33-25-30-29-24(17-9-3-1-4-10-17)31(25)18-11-5-2-6-12-18;1-4(2)3-5/h1-14,32H,16H2,(H,27,28);3H,1-2H3/b22-19-
• InChIKey: QQDRHGDHPPHPAT-GXTSIBQPSA-N
• XLogP: 5.10
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide (CID 135736508) is (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide.

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

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide is CN(C)C=O.N#C/C(=C(/O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1nc2ccccc2[nH]1.

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

The InChIKey is QQDRHGDHPPHPAT-GXTSIBQPSA-N. The full InChI is InChI=1S/C25H18N6OS.C3H7NO/c26-15-19(23-27-20-13-7-8-14-21(20)28-23)22(32)16-33-25-30-29-24(17-9-3-1-4-10-17)31(25)18-11-5-2-6-12-18;1-4(2)3-5/h1-14,32H,16H2,(H,27,28);3H,1-2H3/b22-19-;.

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide has a molecular weight of 523.62 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide is sourced from PubChem (CID 135736508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).