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

C26H18N6O3S — CID 135719855

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135719855) has the molecular formula C26H18N6O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135719855
• Molecular Formula: C26H18N6O3S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.12
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#C/C(=C(/O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H18N6O3S/c27-13-18(24-28-19-8-4-5-9-20(19)29-24)21(33)14-36-26-31-30-25(32(26)17-6-2-1-3-7-17)16-10-11-22-23(12-16)35-15-34-22/h1-12,33H,14-15H2,(H,28,29)/b21-18-
• InChIKey: ISOIVCIRRPSTDX-UZYVYHOESA-N
• XLogP: 5.12
• TPSA: 121.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 135719855) is (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-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-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1nc2ccccc2[nH]1.

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

The InChIKey is ISOIVCIRRPSTDX-UZYVYHOESA-N. The full InChI is InChI=1S/C26H18N6O3S/c27-13-18(24-28-19-8-4-5-9-20(19)29-24)21(33)14-36-26-31-30-25(32(26)17-6-2-1-3-7-17)16-10-11-22-23(12-16)35-15-34-22/h1-12,33H,14-15H2,(H,28,29)/b21-18-.

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 494.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135719855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).