4-amino-3-hydrazinyl-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 113362
• Molecular Formular: C4H8N6O
• Molecular Mass: 156.14592
• Monoisotopic Mass: 156.07595891
• SMILES: n1(c(nnc(c1=O)C)NN)N
• Canonical SMILES: NNc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C4H8N6O/c1-2-3(11)10(6)4(7-5)9-8-2/h5-6H2,1H3,(H,7,9)
• InChIKey: KFFPBWZQPPESLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydrazinyl-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-3-hydrazinyl-6-methyl-1,2,4-triazin-5-one
• Synonyms: 4-Amino-3-hydrazino-6-methyl-4H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 89124-32-3
• MDL Number: MFCD01956774
• PubChem SID: 162099251
• PubChem CID: 4310513

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7955314
• LogD (pH = 7.4): -1.721394
• Log P: -1.720362
• Molar Refractivity: 50.1518 cm^3
• Polarizability: 14.147361 Å^3
• Polar Surface Area: 109.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.65247

Product Information

• Purity: 95+%