N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C24H27ClN4O2S — CID 60573525

About N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 60573525) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 60573525
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2(c3ccc(Cl)cc3)CCCC2)cc1
• InChI: InChI=1S/C24H27ClN4O2S/c1-31-20-10-4-17(5-11-20)22-27-28-23(32)29(22)15-12-21(30)26-16-24(13-2-3-14-24)18-6-8-19(25)9-7-18/h4-11H,2-3,12-16H2,1H3,(H,26,30)(H,28,32)
• InChIKey: AATGYXDLPRBVJW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 60573525) is N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2(c3ccc(Cl)cc3)CCCC2)cc1.

What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is AATGYXDLPRBVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-31-20-10-4-17(5-11-20)22-27-28-23(32)29(22)15-12-21(30)26-16-24(13-2-3-14-24)18-6-8-19(25)9-7-18/h4-11H,2-3,12-16H2,1H3,(H,26,30)(H,28,32).

What are the key properties of N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 471.03 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 60573525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).