3-hydrazinyl-7-methoxy-1,2,4-benzotriazine

• ChemBase ID: 83702
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1c(nnc2cc(ccc12)OC)NN
• Canonical SMILES: COc1ccc2c(c1)nnc(n2)NN
• InChI: InChI=1S/C8H9N5O/c1-14-5-2-3-6-7(4-5)12-13-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11,13)
• InChIKey: OXMIZPFVOATHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-7-methoxy-1,2,4-benzotriazine
• IUPAC Traditional name: 3-hydrazinyl-7-methoxy-1,2,4-benzotriazine
• Synonyms: 3-hydrazino-7-methoxy-1,2,4-benzotriazine

Database IDs

• CAS Number: 75122-37-1
• MDL Number: MFCD00171560
• PubChem SID: 162070819
• PubChem CID: 2780765

CALCULATED PROPERTIES

• Acid pKa: 14.499777
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.60532016
• LogD (pH = 7.4): 0.72034293
• Log P: 0.7439003
• Molar Refractivity: 54.4077 cm^3
• Polarizability: 20.251925 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true