4-amino-3-[(4-chlorophenyl)amino]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 84896
• Molecular Formular: C10H10ClN5O
• Molecular Mass: 251.6723
• Monoisotopic Mass: 251.05738765
• SMILES: n1(c(nnc(c1=O)C)Nc1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)Nc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C10H10ClN5O/c1-6-9(17)16(12)10(15-14-6)13-8-4-2-7(11)3-5-8/h2-5H,12H2,1H3,(H,13,15)
• InChIKey: CRHBLCIHJHRXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[(4-chlorophenyl)amino]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-3-[(4-chlorophenyl)amino]-6-methyl-1,2,4-triazin-5-one
• Synonyms: 4-amino-3-(4-chloroanilino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

Database IDs

• MDL Number: MFCD00208307
• PubChem SID: 162072012
• PubChem CID: 737019

CALCULATED PROPERTIES

• Acid pKa: 19.705368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.299155
• LogD (pH = 7.4): 1.2993999
• Log P: 1.299403
• Molar Refractivity: 66.3127 cm^3
• Polarizability: 24.114435 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true