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

• ChemBase ID: 280060
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1c(c(=O)[nH]nc1C)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cc1nc(C)n[nH]c1=O
• InChI: InChI=1S/C11H12N4O/c1-7-13-10(11(16)15-14-7)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3,(H,15,16)
• InChIKey: ZBEGJARMEJMGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051943
• PubChem SID: 180665591
• PubChem CID: 16779446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07738989
• LogD (pH = 7.4): 0.10036542
• Log P: 0.101145506
• Molar Refractivity: 61.3143 cm^3
• Polarizability: 22.616526 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.309961

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%