2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

C24H20N6OS — CID 31099993

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 31099993) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
• PubChem CID: 31099993
• Molecular Formula: C24H20N6OS
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.14
• IUPAC Name: 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
• SMILES: N#CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H20N6OS/c25-13-16-29(21-9-5-2-6-10-21)22(31)18-32-24-28-27-23(20-11-14-26-15-12-20)30(24)17-19-7-3-1-4-8-19/h1-12,14-15H,16-18H2
• InChIKey: KGQQCCNXNOFRTP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 87.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (CID 31099993) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is N#CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

The InChIKey is KGQQCCNXNOFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c25-13-16-29(21-9-5-2-6-10-21)22(31)18-32-24-28-27-23(20-11-14-26-15-12-20)30(24)17-19-7-3-1-4-8-19/h1-12,14-15H,16-18H2.

What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 440.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 31099993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).