3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 249651
• Molecular Formular: C7H12N4OS
• Molecular Mass: 200.26138
• Monoisotopic Mass: 200.07318202
• SMILES: n1(c(nnc1CCC(=O)N)S)CC
• Canonical SMILES: CCn1c(CCC(=O)N)nnc1S
• InChI: InChI=1S/C7H12N4OS/c1-2-11-6(4-3-5(8)12)9-10-7(11)13/h2-4H2,1H3,(H2,8,12)(H,10,13)
• InChIKey: HWGGBZTZPJQKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: 3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: 3-(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)propanamide

Database IDs

• MDL Number: MFCD07312682
• PubChem SID: 164305561
• PubChem CID: 4962564

CALCULATED PROPERTIES

• Acid pKa: 7.7214117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60932124
• LogD (pH = 7.4): -0.7684571
• Log P: -0.6067498
• Molar Refractivity: 53.5136 cm^3
• Polarizability: 19.721113 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -1.116

Product Information

• Purity: 95%