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

C19H12Cl2N6OS — CID 135796450

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135796450) has the molecular formula C19H12Cl2N6OS and a molecular weight of 443.32 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135796450
• Molecular Formula: C19H12Cl2N6OS
• Molecular Weight: 443.32 g/mol
• Exact Mass: 442.02
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#C/C(=C(/O)CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C19H12Cl2N6OS/c20-10-5-6-13(21)11(7-10)18-25-19(27-26-18)29-9-16(28)12(8-22)17-23-14-3-1-2-4-15(14)24-17/h1-7,28H,9H2,(H,23,24)(H,25,26,27)/b16-12-
• InChIKey: ABSVPYSEXDPVMM-VBKFSLOCSA-N
• XLogP: 5.24
• TPSA: 114.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.32
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 135796450) is (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-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-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1)c1nc2ccccc2[nH]1.

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

The InChIKey is ABSVPYSEXDPVMM-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H12Cl2N6OS/c20-10-5-6-13(21)11(7-10)18-25-19(27-26-18)29-9-16(28)12(8-22)17-23-14-3-1-2-4-15(14)24-17/h1-7,28H,9H2,(H,23,24)(H,25,26,27)/b16-12-.

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 443.32 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135796450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).