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

• ChemBase ID: 232203
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: n1(c(nnc1SCC(=O)O)C1CCCCC1)N
• Canonical SMILES: OC(=O)CSc1nnc(n1N)C1CCCCC1
• InChI: InChI=1S/C10H16N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h7H,1-6,11H2,(H,15,16)
• InChIKey: KNMIWOVWBTUIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: (4-Amino-5-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD04010669
• PubChem SID: 164288113
• PubChem CID: 932758

CALCULATED PROPERTIES

• Acid pKa: 3.689024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 7.4): -2.6697125
• Log P: 0.64440864
• Molar Refractivity: 69.2311 cm^3
• Polarizability: 24.992287 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• LogD (pH = 5.5): -1.1756061

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%