2-[(4-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 252631
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: n1(c(nnc1)SCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)CSc1nncn1C1CC1
• InChI: InChI=1S/C7H9N3O2S/c11-6(12)3-13-7-9-8-4-10(7)5-1-2-5/h4-5H,1-3H2,(H,11,12)
• InChIKey: XRDJLJMMLZFVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(4-cyclopropyl-4H-1,2,4-triazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD08444444
• PubChem SID: 164308541
• PubChem CID: 16227340

CALCULATED PROPERTIES

• Acid pKa: 3.4847353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.966227
• LogD (pH = 7.4): -3.3238618
• Log P: -0.10755198
• Molar Refractivity: 49.8013 cm^3
• Polarizability: 18.365368 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.864

Product Information

• Purity: 95%