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

• ChemBase ID: 312444
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c(c(n[nH]c1=O)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(=O)[nH]nc1C
• InChI: InChI=1S/C10H10N4O2/c1-6-9(12-10(16)14-13-6)11-7-3-2-4-8(15)5-7/h2-5,15H,1H3,(H2,11,12,14,16)
• InChIKey: ASWMKYIVAXYTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 685551-56-8
• MDL Number: MFCD20503050

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.633479
• LogD (pH = 7.4): 0.62712854
• Log P: 0.6335653
• Molar Refractivity: 58.8047 cm^3
• Polarizability: 21.417244 Å^3
• Polar Surface Area: 86.08 Å^2