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

• ChemBase ID: 253448
• Molecular Formular: C8H12N4OS
• Molecular Mass: 212.27208
• Monoisotopic Mass: 212.07318202
• SMILES: n1(c(nnc1CCC(=O)N)S)C1CC1
• Canonical SMILES: NC(=O)CCc1nnc(n1C1CC1)S
• InChI: InChI=1S/C8H12N4OS/c9-6(13)3-4-7-10-11-8(14)12(7)5-1-2-5/h5H,1-4H2,(H2,9,13)(H,11,14)
• InChIKey: SAHSVENQWDFWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040511
• PubChem SID: 164309358
• PubChem CID: 16227824

CALCULATED PROPERTIES

• Acid pKa: 7.6822653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50079596
• LogD (pH = 7.4): -0.6720152
• Log P: -0.49799323
• Molar Refractivity: 55.9762 cm^3
• Polarizability: 20.83726 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.772

Product Information

• Purity: 95%