(1S)-1-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase ID: 525766
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1(c(nc(n1)CC(C)C)[C@@H](O)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)[C@@H](O)C)c1cccc(c1)C)C
• InChI: InChI=1S/C15H21N3O/c1-10(2)8-14-16-15(12(4)19)18(17-14)13-7-5-6-11(3)9-13/h5-7,9-10,12,19H,8H2,1-4H3/t12-/m0/s1
• InChIKey: ZWRMAQYMYNUHQK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
• Synonyms: (1S)-1-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6437228
• LogD (pH = 7.4): 3.6437287
• Log P: 3.643729
• Molar Refractivity: 77.6727 cm^3
• Polarizability: 29.876764 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.82
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4