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

• ChemBase ID: 285322
• Molecular Formular: C4H9ClN4O
• Molecular Mass: 164.59346
• Monoisotopic Mass: 164.04648861
• SMILES: [nH]1c(=O)[nH]nc1CCN.Cl
• Canonical SMILES: NCCc1n[nH]c(=O)[nH]1.Cl
• InChI: InChI=1S/C4H8N4O.ClH/c5-2-1-3-6-4(9)8-7-3;/h1-2,5H2,(H2,6,7,8,9);1H
• InChIKey: PIPCCVDCXYVKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864248
• PubChem SID: 180670853
• PubChem CID: 56828136

CALCULATED PROPERTIES

• Acid pKa: 9.96614
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.131248
• LogD (pH = 7.4): -2.7691662
• Log P: -1.55969
• Molar Refractivity: 31.2247 cm^3
• Polarizability: 12.043969 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -1.592

Product Information

• Purity: 95%