N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28N4OS — CID 112842655

About N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112842655) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 112842655
• Molecular Formula: C25H28N4OS
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.20
• IUPAC Name: N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)N(Cc2ccc(C)cc2)C2CC2)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C25H28N4OS/c1-4-14-28-24(21-7-5-6-19(3)15-21)26-27-25(28)31-17-23(30)29(22-12-13-22)16-20-10-8-18(2)9-11-20/h4-11,15,22H,1,12-14,16-17H2,2-3H3
• InChIKey: UPRXFRRAGJRYNR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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 N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112842655) is N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)N(Cc2ccc(C)cc2)C2CC2)nnc1-c1cccc(C)c1.

What is the InChIKey of N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UPRXFRRAGJRYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-4-14-28-24(21-7-5-6-19(3)15-21)26-27-25(28)31-17-23(30)29(22-12-13-22)16-20-10-8-18(2)9-11-20/h4-11,15,22H,1,12-14,16-17H2,2-3H3.

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

N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 432.59 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112842655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).