(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

C25H19N7OS — CID 136538007

About (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (PubChem CID 136538007) has the molecular formula C25H19N7OS and a molecular weight of 465.54 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
• PubChem CID: 136538007
• Molecular Formula: C25H19N7OS
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.14
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
• SMILES: Cc1ccccc1-n1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nnc1-c1cccnc1
• InChI: InChI=1S/C25H19N7OS/c1-16-7-2-5-11-21(16)32-24(17-8-6-12-27-14-17)30-31-25(32)34-15-22(33)18(13-26)23-28-19-9-3-4-10-20(19)29-23/h2-12,14,33H,15H2,1H3,(H,28,29)/b22-18+
• InChIKey: KIAUUZYDKKWZDM-RELWKKBWSA-N
• XLogP: 5.10
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile (CID 136538007) is (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is Cc1ccccc1-n1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nnc1-c1cccnc1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

The InChIKey is KIAUUZYDKKWZDM-RELWKKBWSA-N. The full InChI is InChI=1S/C25H19N7OS/c1-16-7-2-5-11-21(16)32-24(17-8-6-12-27-14-17)30-31-25(32)34-15-22(33)18(13-26)23-28-19-9-3-4-10-20(19)29-23/h2-12,14,33H,15H2,1H3,(H,28,29)/b22-18+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile has a molecular weight of 465.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile is sourced from PubChem (CID 136538007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).