3-[4-(2-methylpropyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]propanamide

• ChemBase ID: 249520
• Molecular Formular: C9H16N4OS
• Molecular Mass: 228.31454
• Monoisotopic Mass: 228.10448215
• SMILES: n1(c(nnc1CCC(=O)N)S)CC(C)C
• Canonical SMILES: CC(Cn1c(CCC(=O)N)nnc1S)C
• InChI: InChI=1S/C9H16N4OS/c1-6(2)5-13-8(4-3-7(10)14)11-12-9(13)15/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15)
• InChIKey: NJMQNUGLZQFAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655871
• PubChem SID: 164305430
• PubChem CID: 4962448

CALCULATED PROPERTIES

• Acid pKa: 7.868876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27889335
• LogD (pH = 7.4): 0.15922448
• Log P: 0.28074542
• Molar Refractivity: 62.5092 cm^3
• Polarizability: 23.381569 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.669

Product Information

• Purity: 95%