(E)-N-[(2E)-3-(1-benzyl-1H-1,2,3-triazol-4-yl)prop-2-en-1-ylidene]hydroxylamine

• ChemBase ID: 250318
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: n1nc(cn1Cc1ccccc1)/C=C/C=N/O
• Canonical SMILES: O/N=C/C=C/c1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H12N4O/c17-13-8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11/h1-8,10,17H,9H2/b7-4+,13-8+
• InChIKey: RRCBRUQXMGOFAY-ZAUJTXRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2E)-3-(1-benzyl-1H-1,2,3-triazol-4-yl)prop-2-en-1-ylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2E)-3-(1-benzyl-1,2,3-triazol-4-yl)prop-2-en-1-ylidene]hydroxylamine
• Synonyms: (1E,2E)-3-(1-benzyl-1H-1,2,3-triazol-4-yl)acrylaldehyde oxime

Database IDs

• MDL Number: MFCD07344324
• PubChem SID: 164306228
• PubChem CID: 9693192

CALCULATED PROPERTIES

• Acid pKa: 10.017618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9917054
• LogD (pH = 7.4): 1.9910191
• Log P: 1.9920683
• Molar Refractivity: 77.3821 cm^3
• Polarizability: 24.39175 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%