(3Z)-2H,3H-[1,2,4]triazolo[3,4-a]phthalazin-3-ylidenehydrazine

• ChemBase ID: 170036
• Molecular Formular: C9H8N6
• Molecular Mass: 200.20002
• Monoisotopic Mass: 200.08104429
• SMILES: c1c2c(ccc1)cnn1/c(=N/N)/[nH]nc21
• Canonical SMILES: N/N=c/1\[nH]nc2n1ncc1c2cccc1
• InChI: InChI=1S/C9H8N6/c10-12-9-14-13-8-7-4-2-1-3-6(7)5-11-15(8)9/h1-5H,10H2,(H,12,14)
• InChIKey: XLOSGDFHNWDFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-2H,3H-[1,2,4]triazolo[3,4-a]phthalazin-3-ylidenehydrazine
• IUPAC Traditional name: (3Z)-2H-[1,2,4]triazolo[3,4-a]phthalazin-3-ylidenehydrazine
• Synonyms: 3-Hydrazino-s-triazolo[3,4-a]phthalazine

Database IDs

• CAS Number: 21517-17-9
• PubChem SID: 164225946
• PubChem CID: 29981079

CALCULATED PROPERTIES

• Acid pKa: 7.263842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.92697
• LogD (pH = 7.4): 0.6105443
• Log P: 0.936638
• Molar Refractivity: 68.0333 cm^3
• Polarizability: 20.26303 Å^3
• Polar Surface Area: 78.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol (Hot)
• Apperance: 217-219°C
• Melting Point: 217-219°C