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

C24H19N7OS — CID 135466166

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

(Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile (PubChem CID 135466166) has the molecular formula C24H19N7OS and a molecular weight of 453.53 g/mol. Its IUPAC name is (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
• PubChem CID: 135466166
• Molecular Formula: C24H19N7OS
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.14
• IUPAC Name: (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
• SMILES: N#C/C(=C(/O)CSc1nnc(Cc2cccc3ccccc23)n1N)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H19N7OS/c25-13-18(23-27-19-10-3-4-11-20(19)28-23)21(32)14-33-24-30-29-22(31(24)26)12-16-8-5-7-15-6-1-2-9-17(15)16/h1-11,32H,12,14,26H2,(H,27,28)/b21-18-
• InChIKey: ISHQVRNNUFSQRF-UZYVYHOESA-N
• XLogP: 4.20
• TPSA: 129.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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 (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile (CID 135466166) is (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile.

What is the SMILES notation for (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nnc(Cc2cccc3ccccc23)n1N)c1nc2ccccc2[nH]1.

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

The InChIKey is ISHQVRNNUFSQRF-UZYVYHOESA-N. The full InChI is InChI=1S/C24H19N7OS/c25-13-18(23-27-19-10-3-4-11-20(19)28-23)21(32)14-33-24-30-29-22(31(24)26)12-16-8-5-7-15-6-1-2-9-17(15)16/h1-11,32H,12,14,26H2,(H,27,28)/b21-18-.

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

(Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile has a molecular weight of 453.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135466166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).