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

C22H23ClN4OS — CID 2213599

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

2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 2213599) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 2213599
• Molecular Formula: C22H23ClN4OS
• Molecular Weight: 426.97 g/mol
• Exact Mass: 426.13
• IUPAC Name: 2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H23ClN4OS/c1-4-11-27-21(18-10-7-16(3)19(23)12-18)25-26-22(27)29-14-20(28)24-13-17-8-5-15(2)6-9-17/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)
• InChIKey: USVROIWFHHTKQP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.97
LogP ≤ 5	4.81
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-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 2213599) is 2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

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

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

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

The InChIKey is USVROIWFHHTKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-4-11-27-21(18-10-7-16(3)19(23)12-18)25-26-22(27)29-14-20(28)24-13-17-8-5-15(2)6-9-17/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28).

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

2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 426.97 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 2213599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).