2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

C25H20ClN5O2S — CID 112782677

About 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 112782677) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
• PubChem CID: 112782677
• Molecular Formula: C25H20ClN5O2S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N(CC#N)c3ccccc3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H20ClN5O2S/c1-33-22-13-7-18(8-14-22)24-28-29-25(31(24)21-11-9-19(26)10-12-21)34-17-23(32)30(16-15-27)20-5-3-2-4-6-20/h2-14H,16-17H2,1H3
• InChIKey: JFKVXXNGYYFGNL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 84.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (CID 112782677) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is COc1ccc(-c2nnc(SCC(=O)N(CC#N)c3ccccc3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

The InChIKey is JFKVXXNGYYFGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-33-22-13-7-18(8-14-22)24-28-29-25(31(24)21-11-9-19(26)10-12-21)34-17-23(32)30(16-15-27)20-5-3-2-4-6-20/h2-14H,16-17H2,1H3.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 489.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 112782677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).