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

• ChemBase ID: 230744
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: [nH]1c(nnc(c1=O)C)NN
• Canonical SMILES: NNc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)
• InChIKey: HPMIPGOOYMVAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 3-hydrazinyl-6-methyl-4H-1,2,4-triazin-5-one
• Synonyms: 3-hydrazino-6-methyl-1,2,4-triazin-5(4H)-one; 3-Hydrazino-6-methyl-4H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 38736-23-1
• MDL Number: MFCD20502474; MFCD00662639
• PubChem SID: 164286654
• PubChem CID: 1382741

CALCULATED PROPERTIES

• Acid pKa: 10.477309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5061848
• LogD (pH = 7.4): -1.4840279
• Log P: -1.4238863
• Molar Refractivity: 45.6677 cm^3
• Polarizability: 12.713129 Å^3
• Polar Surface Area: 91.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -1.031

Product Information

• Purity: 95%