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

C24H27FN4OS — CID 60515016

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

N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 60515016) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 60515016
• Molecular Formula: C24H27FN4OS
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.19
• IUPAC Name: N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2(c3ccc(F)cc3)CCCC2)cc1
• InChI: InChI=1S/C24H27FN4OS/c1-17-4-6-18(7-5-17)22-27-28-23(31)29(22)15-12-21(30)26-16-24(13-2-3-14-24)19-8-10-20(25)11-9-19/h4-11H,2-3,12-16H2,1H3,(H,26,30)(H,28,31)
• InChIKey: FIDQDCVQKMDDID-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 60515016) is N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2(c3ccc(F)cc3)CCCC2)cc1.

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

The InChIKey is FIDQDCVQKMDDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-17-4-6-18(7-5-17)22-27-28-23(31)29(22)15-12-21(30)26-16-24(13-2-3-14-24)19-8-10-20(25)11-9-19/h4-11H,2-3,12-16H2,1H3,(H,26,30)(H,28,31).

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

N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 438.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 60515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).