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

• ChemBase ID: 10900
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: n1nc(n(c1c1ccco1)C1CCCCC1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(n1C1CCCCC1)c1ccco1
• InChI: InChI=1S/C14H17N3O3S/c18-12(19)9-21-14-16-15-13(11-7-4-8-20-11)17(14)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,18,19)
• InChIKey: KGAMZALMAUKYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 337487-27-1
• MDL Number: MFCD02046307
• PubChem SID: 160974207
• PubChem CID: 767243

CALCULATED PROPERTIES

• Acid pKa: 4.406164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3554214
• LogD (pH = 7.4): -0.401904
• Log P: 2.481404
• Molar Refractivity: 91.0968 cm^3
• Polarizability: 30.966644 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%