3-hydrazinyl-6-methyl-5H-[1,2,4]triazino[5,6-b]indole

• ChemBase ID: 115651
• Molecular Formular: C10H10N6
• Molecular Mass: 214.2266
• Monoisotopic Mass: 214.09669435
• SMILES: c12c(c3c([nH]1)c(ccc3)C)nnc(n2)NN
• Canonical SMILES: NNc1nnc2c(n1)[nH]c1c2cccc1C
• InChI: InChI=1S/C10H10N6/c1-5-3-2-4-6-7(5)12-9-8(6)15-16-10(13-9)14-11/h2-4H,11H2,1H3,(H2,12,13,14,16)
• InChIKey: IENCLQAXYAPTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00998270
• PubChem SID: 162100405
• PubChem CID: 6401324

CALCULATED PROPERTIES

• Acid pKa: -0.65978354
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.575148
• LogD (pH = 7.4): 0.2758154
• Log P: 1.5247678
• Molar Refractivity: 64.2743 cm^3
• Polarizability: 24.041437 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.81406

Product Information

• Purity: 95+%