2-[(4-benzyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 237521
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(11-6-7-11)17(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,19)
• InChIKey: WKPKUAGYCXDNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(4-benzyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06655083
• PubChem SID: 164293431
• PubChem CID: 5020010

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8412669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5464668
• LogD (pH = 7.4): -1.0260764
• Log P: 2.097739
• Molar Refractivity: 79.0426 cm^3
• Polarizability: 29.625042 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%