2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide

C26H24N4OS — CID 55665023

About 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide (PubChem CID 55665023) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
• PubChem CID: 55665023
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
• SMILES: C=CCn1c(Cc2ccccc2)nnc1SC(C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N4OS/c1-2-18-30-23(19-20-12-6-3-7-13-20)28-29-26(30)32-24(21-14-8-4-9-15-21)25(31)27-22-16-10-5-11-17-22/h2-17,24H,1,18-19H2,(H,27,31)
• InChIKey: WWEAUVXJGNDZQG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide?

The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide (CID 55665023) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide.

What is the SMILES notation for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide?

The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide is C=CCn1c(Cc2ccccc2)nnc1SC(C(=O)Nc1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide?

The InChIKey is WWEAUVXJGNDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-2-18-30-23(19-20-12-6-3-7-13-20)28-29-26(30)32-24(21-14-8-4-9-15-21)25(31)27-22-16-10-5-11-17-22/h2-17,24H,1,18-19H2,(H,27,31).

What are the key properties of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide?

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide has a molecular weight of 440.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide is sourced from PubChem (CID 55665023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).