5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazine

• ChemBase ID: 35246
• Molecular Formular: C9H8N6
• Molecular Mass: 200.20002
• Monoisotopic Mass: 200.08104429
• SMILES: c12c(nnc(n1)NN)c1c([nH]2)cccc1
• Canonical SMILES: NNc1nnc2c(n1)[nH]c1c2cccc1
• InChI: InChI=1S/C9H8N6/c10-13-9-12-8-7(14-15-9)5-3-1-2-4-6(5)11-8/h1-4H,10H2,(H2,11,12,13,15)
• InChIKey: YLPMAXDBFIGJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazine
• IUPAC Traditional name: 5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazine
• Synonyms: 3-hydrazinyl-5H-[1,2,4]triazino[5,6-b]indole; 3-Hydrazino-5H-[1,2,4]triazino[5,6-b]indole

Database IDs

• MDL Number: MFCD00053838
• PubChem SID: 160998553
• PubChem CID: 5750482

CALCULATED PROPERTIES

• Acid pKa: -1.0611147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8477825
• LogD (pH = 7.4): -0.018212348
• Log P: 1.0113463
• Molar Refractivity: 59.2331 cm^3
• Polarizability: 22.277613 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false