4-amino-6-methyl-3-(phenylamino)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 84845
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1(c(nnc(c1=O)C)Nc1ccccc1)N
• Canonical SMILES: Cc1nnc(n(c1=O)N)Nc1ccccc1
• InChI: InChI=1S/C10H11N5O/c1-7-9(16)15(11)10(14-13-7)12-8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H,12,14)
• InChIKey: KQCIEKNGPGUFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-3-(phenylamino)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-6-methyl-3-(phenylamino)-1,2,4-triazin-5-one
• Synonyms: 4-Amino-3-anilino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

Database IDs

• MDL Number: MFCD00208304
• PubChem SID: 162071961
• PubChem CID: 737018

CALCULATED PROPERTIES

• Acid pKa: 19.924417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6951098
• LogD (pH = 7.4): 0.6953551
• Log P: 0.6953583
• Molar Refractivity: 61.5079 cm^3
• Polarizability: 22.20851 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant