1-{5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 388025
• Molecular Formular: C14H17Cl2N3O
• Molecular Mass: 314.21028
• Monoisotopic Mass: 313.07486754
• SMILES: n1(c(nc(n1)C)Cc1cc(c(cc1)Cl)Cl)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1Cc1ccc(c(c1)Cl)Cl)C)O
• InChI: InChI=1S/C14H17Cl2N3O/c1-3-11(20)8-19-14(17-9(2)18-19)7-10-4-5-12(15)13(16)6-10/h4-6,11,20H,3,7-8H2,1-2H3
• InChIKey: CMMMHIXHAOSREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.83
• Polar Surface Area: 50.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.728579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5390823
• LogD (pH = 7.4): 3.5394073
• Log P: 3.5394115
• Molar Refractivity: 92.7672 cm^3
• Polarizability: 31.08941 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5