(E)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 254106
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1(ncnc1)c1ccc(/C(=N/O)/C)cc1
• Canonical SMILES: O/N=C(/c1ccc(cc1)n1ncnc1)\C
• InChI: InChI=1S/C10H10N4O/c1-8(13-15)9-2-4-10(5-3-9)14-7-11-6-12-14/h2-7,15H,1H3/b13-8+
• InChIKey: VVOXRSCTXMFUFJ-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethylidene}hydroxylamine
• Synonyms: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanone oxime

Database IDs

• MDL Number: MFCD09413276
• PubChem SID: 164310016
• PubChem CID: 42918212

CALCULATED PROPERTIES

• Acid pKa: 8.937456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9391111
• LogD (pH = 7.4): 0.92726326
• Log P: 0.939672
• Molar Refractivity: 57.8183 cm^3
• Polarizability: 21.608276 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%