2-[(2-hydroxyethyl)[3-(4H-1,2,4-triazol-4-yl)propyl]amino]ethan-1-ol

• ChemBase ID: 694474
• Molecular Formular: C9H18N4O2
• Molecular Mass: 214.26482
• Monoisotopic Mass: 214.14297584
• SMILES: n1(cnnc1)CCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCCn1cnnc1
• InChI: InChI=1S/C9H18N4O2/c14-6-4-12(5-7-15)2-1-3-13-8-10-11-9-13/h8-9,14-15H,1-7H2
• InChIKey: QYZVYGYPVAVJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)[3-(4H-1,2,4-triazol-4-yl)propyl]amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)[3-(1,2,4-triazol-4-yl)propyl]amino]ethanol
• Synonyms: 2,2'-{[3-(4H-1,2,4-triazol-4-yl)propyl]imino}diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.4478436
• LogD (pH = 7.4): -3.9233043
• Log P: -2.1835995
• Molar Refractivity: 59.5948 cm^3
• Polarizability: 21.884338 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.69
• LOG S: 0.67
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 8