3-(2-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 306596
• Molecular Formular: C5H10N4O
• Molecular Mass: 142.1591
• Monoisotopic Mass: 142.08546096
• SMILES: n1(c(=O)[nH]nc1CCN)C
• Canonical SMILES: Cn1c(CCN)n[nH]c1=O
• InChI: InChI=1S/C5H10N4O/c1-9-4(2-3-6)7-8-5(9)10/h2-3,6H2,1H3,(H,8,10)
• InChIKey: PMZPUCYQYOLUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083216-69-6
• MDL Number: MFCD20502468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9076767
• LogD (pH = 7.4): -2.5456607
• Log P: -1.3301765
• Molar Refractivity: 36.1214 cm^3
• Polarizability: 13.865545 Å^3
• Polar Surface Area: 70.72 Å^2