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

C21H21ClN4OS — CID 19730116

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

N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19730116) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19730116
• Molecular Formula: C21H21ClN4OS
• Molecular Weight: 412.95 g/mol
• Exact Mass: 412.11
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C21H21ClN4OS/c1-4-10-26-20(16-7-5-6-14(2)11-16)24-25-21(26)28-13-19(27)23-18-12-17(22)9-8-15(18)3/h4-9,11-12H,1,10,13H2,2-3H3,(H,23,27)
• InChIKey: FRASTKCOYBZDIA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.95
LogP ≤ 5	5.13
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-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19730116) is N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cccc(C)c1.

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

The InChIKey is FRASTKCOYBZDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-4-10-26-20(16-7-5-6-14(2)11-16)24-25-21(26)28-13-19(27)23-18-12-17(22)9-8-15(18)3/h4-9,11-12H,1,10,13H2,2-3H3,(H,23,27).

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

N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.95 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19730116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).