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

• ChemBase ID: 123699
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: n1(c(=O)c(nnc1N)C)N
• Canonical SMILES: Nc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C4H7N5O/c1-2-3(10)9(6)4(5)8-7-2/h6H2,1H3,(H2,5,8)
• InChIKey: YIUAPQXIGBLZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 3,4-diamino-6-methyl-1,2,4-triazin-5-one
• Synonyms: 3,4-diamino-6-methyl-1,2,4-triazin-5(4H)-one

Database IDs

• CAS Number: 52553-11-4
• MDL Number: MFCD03426704
• PubChem SID: 162218052
• PubChem CID: 1712205

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.489001
• LogD (pH = 7.4): -1.4887232
• Log P: -1.4887196
• Molar Refractivity: 35.1749 cm^3
• Polarizability: 12.713129 Å^3
• Polar Surface Area: 97.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.767

Product Information

• Purity: 95%