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

• ChemBase ID: 573041
• Molecular Formular: C11H18N6O
• Molecular Mass: 250.30022
• Monoisotopic Mass: 250.15420923
• SMILES: n1(c(ncn1)CCCn1ncnc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ncnc1CCCn1cncn1)O
• InChI: InChI=1S/C11H18N6O/c1-2-10(18)6-17-11(13-8-15-17)4-3-5-16-9-12-7-14-16/h7-10,18H,2-6H2,1H3
• InChIKey: VAQDJIJUWDLCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0272464
• LogD (pH = 7.4): 0.028223084
• Log P: 0.028235566
• Molar Refractivity: 90.8421 cm^3
• Polarizability: 25.105719 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -1.56
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7