1-(4-aminophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 244438
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1(=O)n(ncn1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1ncn(c1=O)C
• InChI: InChI=1S/C9H10N4O/c1-12-6-11-13(9(12)14)8-4-2-7(10)3-5-8/h2-6H,10H2,1H3
• InChIKey: UCUUMSPCFOUBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-one
• Synonyms: 1-(4-aminophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Database IDs

• MDL Number: MFCD23144004
• PubChem SID: 164300348
• PubChem CID: 71757504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6659295
• LogD (pH = 7.4): 0.6678035
• Log P: 0.6678275
• Molar Refractivity: 52.9465 cm^3
• Polarizability: 19.333113 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.131

Product Information

• Purity: 95%