1-(4-aminophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 30933
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1cnn(c1)CC(c1ccc(N)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)N)Cn1ncnc1
• InChI: InChI=1S/C10H12N4O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7,10,15H,5,11H2
• InChIKey: VVKAQWGFBVTPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09836282
• PubChem SID: 160994240
• PubChem CID: 43811468

CALCULATED PROPERTIES

• Acid pKa: 14.055302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03671653
• LogD (pH = 7.4): -0.020413471
• Log P: -0.020201547
• Molar Refractivity: 69.411 cm^3
• Polarizability: 21.217241 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false