6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 123538
• Molecular Formular: C6H8N6
• Molecular Mass: 164.16792
• Monoisotopic Mass: 164.08104429
• SMILES: n12c(nnc2C)ccc(n1)NN
• Canonical SMILES: NNc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C6H8N6/c1-4-9-10-6-3-2-5(8-7)11-12(4)6/h2-3H,7H2,1H3,(H,8,11)
• InChIKey: DUUVFESJTYGYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-hydrazinyl-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine; 6-hydrazino-3-methyl[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 7190-90-1
• MDL Number: MFCD01127803
• PubChem SID: 162217891
• PubChem CID: 12583717

CALCULATED PROPERTIES

• Acid pKa: 18.351713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20196484
• LogD (pH = 7.4): -0.1983603
• Log P: -0.19831418
• Molar Refractivity: 58.4507 cm^3
• Polarizability: 15.884887 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true