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

C21H24N4O2S — CID 75444731

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

N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 75444731) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 75444731
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(CO)cc2)cc1
• InChI: InChI=1S/C21H24N4O2S/c1-15-2-8-18(9-3-15)20-23-24-21(28)25(20)13-11-19(27)22-12-10-16-4-6-17(14-26)7-5-16/h2-9,26H,10-14H2,1H3,(H,22,27)(H,24,28)
• InChIKey: CRPFZCAATYUDJB-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 82.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
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-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 75444731) is N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2ccc(CO)cc2)cc1.

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

The InChIKey is CRPFZCAATYUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-2-8-18(9-3-15)20-23-24-21(28)25(20)13-11-19(27)22-12-10-16-4-6-17(14-26)7-5-16/h2-9,26H,10-14H2,1H3,(H,22,27)(H,24,28).

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

N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 75444731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).