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

• ChemBase ID: 241260
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1(c(nnc1CNc1cc(OC)ccc1)SCC(=O)O)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)NCc1nnc(n1C1CCCCC1)SCC(=O)O
• InChI: InChI=1S/C18H24N4O3S/c1-25-15-9-5-6-13(10-15)19-11-16-20-21-18(26-12-17(23)24)22(16)14-7-3-2-4-8-14/h5-6,9-10,14,19H,2-4,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: HDIZPDOTBVNUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06364949
• PubChem SID: 164297170
• PubChem CID: 2565910

CALCULATED PROPERTIES

• Acid pKa: 3.8450131
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8130166
• LogD (pH = 7.4): -0.7499778
• Log P: 2.343884
• Molar Refractivity: 104.2009 cm^3
• Polarizability: 38.898273 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%