N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methylidene]hydroxylamine

• ChemBase ID: 240044
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: n1(nc(cn1)/C=N/O)c1ccccc1
• Canonical SMILES: O/N=C/c1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H8N4O/c14-11-7-8-6-10-13(12-8)9-4-2-1-3-5-9/h1-7,14H
• InChIKey: YEVBSIJRKZOGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-phenyl-1,2,3-triazol-4-yl)methylidene]hydroxylamine
• Synonyms: N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methylidene]hydroxylamine

Database IDs

• MDL Number: MFCD01104758
• PubChem SID: 164295954
• PubChem CID: 5385482

CALCULATED PROPERTIES

• Acid pKa: 7.2856617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5905734
• LogD (pH = 7.4): 1.2387096
• Log P: 1.5976
• Molar Refractivity: 63.6881 cm^3
• Polarizability: 19.76799 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%