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

C20H17Cl3N4OS — CID 17301391

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

N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17301391) has the molecular formula C20H17Cl3N4OS and a molecular weight of 467.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17301391
• Molecular Formula: C20H17Cl3N4OS
• Molecular Weight: 467.81 g/mol
• Exact Mass: 466.02
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H17Cl3N4OS/c1-2-9-27-19(14-5-8-16(22)17(23)10-14)25-26-20(27)29-12-18(28)24-11-13-3-6-15(21)7-4-13/h2-8,10H,1,9,11-12H2,(H,24,28)
• InChIKey: PECVFWHIBQRFNB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.81
LogP ≤ 5	5.50
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 N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17301391) is N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is PECVFWHIBQRFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS/c1-2-9-27-19(14-5-8-16(22)17(23)10-14)25-26-20(27)29-12-18(28)24-11-13-3-6-15(21)7-4-13/h2-8,10H,1,9,11-12H2,(H,24,28).

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

N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 467.81 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17301391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).