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

• ChemBase ID: 254285
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: n1(ncnc1)c1ccc(/C=N/O)cc1
• Canonical SMILES: O/N=C/c1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H8N4O/c14-12-5-8-1-3-9(4-2-8)13-7-10-6-11-13/h1-7,14H/b12-5+
• InChIKey: IXQFSTIIAGMVKE-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802123
• PubChem SID: 164310195
• PubChem CID: 43810468

CALCULATED PROPERTIES

• Acid pKa: 8.596242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0938061
• LogD (pH = 7.4): 1.0678226
• Log P: 1.0945268
• Molar Refractivity: 53.9995 cm^3
• Polarizability: 19.769255 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%