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

• ChemBase ID: 490522
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n1(c(ncn1)COc1c(c(ccc1)C)C)CC(O)CC
• Canonical SMILES: CCC(Cn1ncnc1COc1cccc(c1C)C)O
• InChI: InChI=1S/C15H21N3O2/c1-4-13(19)8-18-15(16-10-17-18)9-20-14-7-5-6-11(2)12(14)3/h5-7,10,13,19H,4,8-9H2,1-3H3
• InChIKey: RJTWQVVIYWZEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,3-dimethylphenoxymethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(2,3-dimethylphenoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-{5-[(2,3-dimethylphenoxy)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6303704
• LogD (pH = 7.4): 2.6303923
• Log P: 2.6303928
• Molar Refractivity: 89.8558 cm^3
• Polarizability: 29.801674 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.07
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6