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

• ChemBase ID: 306399
• Molecular Formular: C4H8N4O
• Molecular Mass: 128.13252
• Monoisotopic Mass: 128.0698109
• SMILES: [nH]1c(n[nH]c1=O)C(N)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)N
• InChI: InChI=1S/C4H8N4O/c1-2(5)3-6-4(9)8-7-3/h2H,5H2,1H3,(H2,6,7,8,9)
• InChIKey: PBKRNEMONDWDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-aminoethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(1-aminoethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; 5-(1-AMINO-ETHYL)-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE

Database IDs

• CAS Number: 401647-10-7
• MDL Number: MFCD06738795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6661777
• LogD (pH = 7.4): -1.9091387
• Log P: -1.9305105
• Molar Refractivity: 31.0192 cm^3
• Polarizability: 12.043969 Å^3
• Polar Surface Area: 79.51 Å^2
• Acid pKa: 6.2724566
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%