2-{[2-amino-4-(4H-1,2,4-triazol-4-yl)phenyl]amino}ethan-1-ol

• ChemBase ID: 124814
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: n1(c2cc(c(cc2)NCCO)N)cnnc1
• Canonical SMILES: OCCNc1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C10H13N5O/c11-9-5-8(15-6-13-14-7-15)1-2-10(9)12-3-4-16/h1-2,5-7,12,16H,3-4,11H2
• InChIKey: ZSZAKSUQHXMGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-4-(4H-1,2,4-triazol-4-yl)phenyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-amino-4-(1,2,4-triazol-4-yl)phenyl]amino}ethanol
• Synonyms: 2-((2-amino-4-(4H-1,2,4-triazol-4-yl)phenyl)amino)ethanol

Database IDs

• PubChem SID: 162219167
• PubChem CID: 50849261

CALCULATED PROPERTIES

• Acid pKa: 15.588337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.33574
• LogD (pH = 7.4): -2.0170362
• Log P: -2.011
• Molar Refractivity: 75.4091 cm^3
• Polarizability: 23.115707 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true