3-(4H-1,2,4-triazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 497708
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(c2cc3c(cc2O)CCCC3)cnnc1
• Canonical SMILES: Oc1cc2CCCCc2cc1n1cnnc1
• InChI: InChI=1S/C12H13N3O/c16-12-6-10-4-2-1-3-9(10)5-11(12)15-7-13-14-8-15/h5-8,16H,1-4H2
• InChIKey: UOYKRPSCZCFPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: 3-(4H-1,2,4-triazol-4-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.372289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9245116
• LogD (pH = 7.4): 1.9241858
• Log P: 1.9246476
• Molar Refractivity: 73.6857 cm^3
• Polarizability: 23.617716 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -1.78
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1