3-{2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl}-4H-1,2,4-triazol-4-amine

• ChemBase ID: 84912
• Molecular Formular: C10H12N6O
• Molecular Mass: 232.24188
• Monoisotopic Mass: 232.10725903
• SMILES: n1(c(nnc1)N/N=C/c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)/C=N/Nc1nncn1N
• InChI: InChI=1S/C10H12N6O/c1-17-9-4-2-8(3-5-9)6-12-14-10-15-13-7-16(10)11/h2-7H,11H2,1H3,(H,14,15)
• InChIKey: CATMAEDNDNJAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl}-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl}-1,2,4-triazol-4-amine
• Synonyms: 4-methoxybenzaldehyde 1-(4-amino-4H-1,2,4-triazol-3-yl)hydrazone

Database IDs

• MDL Number: MFCD00220146
• PubChem SID: 162072028
• PubChem CID: 9582838

CALCULATED PROPERTIES

• Acid pKa: 12.460276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16051911
• LogD (pH = 7.4): 0.09205193
• Log P: 0.2826708
• Molar Refractivity: 69.382 cm^3
• Polarizability: 23.233797 Å^3
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true