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

• ChemBase ID: 10920
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: n1nc(n(c1C1CCCCC1)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(n1C)C1CCCCC1
• InChI: InChI=1S/C11H17N3O2S/c1-14-10(8-5-3-2-4-6-8)12-13-11(14)17-7-9(15)16/h8H,2-7H2,1H3,(H,15,16)
• InChIKey: BNHIXPXOCQCHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 462066-86-0
• MDL Number: MFCD02588700
• PubChem SID: 160974227
• PubChem CID: 651175

CALCULATED PROPERTIES

• Acid pKa: 3.8149598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12577629
• LogD (pH = 7.4): -1.431217
• Log P: 1.6934948
• Molar Refractivity: 68.233 cm^3
• Polarizability: 25.588362 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%