3-hydrazinyl-1,2,4-benzotriazine

• ChemBase ID: 83698
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1c(nnc2c1cccc2)NN
• Canonical SMILES: NNc1nnc2c(n1)cccc2
• InChI: InChI=1S/C7H7N5/c8-10-7-9-5-3-1-2-4-6(5)11-12-7/h1-4H,8H2,(H,9,10,12)
• InChIKey: YBCXKCPCOHBZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-1,2,4-benzotriazine
• IUPAC Traditional name: 3-hydrazinyl-1,2,4-benzotriazine
• Synonyms: 3-hydrazino-1,2,4-benzotriazine

Database IDs

• MDL Number: MFCD00176834
• PubChem SID: 162070815
• PubChem CID: 2780757

CALCULATED PROPERTIES

• Acid pKa: 14.197764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6942582
• LogD (pH = 7.4): 0.85489863
• Log P: 0.9015716
• Molar Refractivity: 47.9445 cm^3
• Polarizability: 17.73634 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true