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

C23H26N4OS2 — CID 46598314

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

N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46598314) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 46598314
• Molecular Formula: C23H26N4OS2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.15
• IUPAC Name: N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(SC3CCCC3)cc2)c1
• InChI: InChI=1S/C23H26N4OS2/c1-16-5-4-6-17(15-16)22-25-26-23(29)27(22)14-13-21(28)24-18-9-11-20(12-10-18)30-19-7-2-3-8-19/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3,(H,24,28)(H,26,29)
• InChIKey: KAAQOXGJOWWBDU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.98
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-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46598314) is N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(SC3CCCC3)cc2)c1.

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

The InChIKey is KAAQOXGJOWWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-16-5-4-6-17(15-16)22-25-26-23(29)27(22)14-13-21(28)24-18-9-11-20(12-10-18)30-19-7-2-3-8-19/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3,(H,24,28)(H,26,29).

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

N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 438.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46598314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).