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

C20H22N6OS — CID 135838294

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135838294) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135838294
• Molecular Formula: C20H22N6OS
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.16
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: Cc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n1C1CCCCC1
• InChI: InChI=1S/C20H22N6OS/c1-13-24-25-20(26(13)14-7-3-2-4-8-14)28-12-18(27)15(11-21)19-22-16-9-5-6-10-17(16)23-19/h5-6,9-10,14,27H,2-4,7-8,12H2,1H3,(H,22,23)/b18-15-
• InChIKey: JYQOJXNVFJOEDN-SDXDJHTJSA-N
• XLogP: 4.55
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.55
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-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile (CID 135838294) is (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-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-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile is Cc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n1C1CCCCC1.

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

The InChIKey is JYQOJXNVFJOEDN-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13-24-25-20(26(13)14-7-3-2-4-8-14)28-12-18(27)15(11-21)19-22-16-9-5-6-10-17(16)23-19/h5-6,9-10,14,27H,2-4,7-8,12H2,1H3,(H,22,23)/b18-15-.

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 394.50 g/mol, XLogP of 4.55, 5 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-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135838294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).