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

• ChemBase ID: 253357
• Molecular Formular: C7H10N4OS
• Molecular Mass: 198.2455
• Monoisotopic Mass: 198.05753196
• SMILES: n1(c(nnc1S)C1CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(S)nnc1C1CC1
• InChI: InChI=1S/C7H10N4OS/c8-5(12)3-11-6(4-1-2-4)9-10-7(11)13/h4H,1-3H2,(H2,8,12)(H,10,13)
• InChIKey: YEKSOCPVAZTSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040467
• PubChem SID: 164309267
• PubChem CID: 16227780

CALCULATED PROPERTIES

• Acid pKa: 7.655342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53381443
• LogD (pH = 7.4): -0.7135554
• Log P: -0.53064096
• Molar Refractivity: 51.3555 cm^3
• Polarizability: 19.011799 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.361

Product Information

• Purity: 95%