1-[5-tert-butyl-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 341646
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: n1c(n(nc1C(C)C)CC(O)CC)C(C)(C)C
• Canonical SMILES: CCC(Cn1nc(nc1C(C)(C)C)C(C)C)O
• InChI: InChI=1S/C13H25N3O/c1-7-10(17)8-16-12(13(4,5)6)14-11(15-16)9(2)3/h9-10,17H,7-8H2,1-6H3
• InChIKey: IJCIVFDIWZHQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-tert-butyl-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-(5-tert-butyl-3-isopropyl-1,2,4-triazol-1-yl)butan-2-ol
• Synonyms: 1-(5-tert-butyl-3-isopropyl-1H-1,2,4-triazol-1-yl)butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5658138
• LogD (pH = 7.4): 3.5660913
• Log P: 3.5660949
• Molar Refractivity: 81.3395 cm^3
• Polarizability: 26.888878 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.65
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5