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

• ChemBase ID: 285947
• Molecular Formular: C3H7ClN4O
• Molecular Mass: 150.56688
• Monoisotopic Mass: 150.03083854
• SMILES: [nH]1c(=O)[nH]nc1CN.Cl
• Canonical SMILES: NCc1n[nH]c(=O)[nH]1.Cl
• InChI: InChI=1S/C3H6N4O.ClH/c4-1-2-5-3(8)7-6-2;/h1,4H2,(H2,5,6,7,8);1H
• InChIKey: CBVIQSDAULZQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-2,4-dihydro-1,2,4-triazol-3-one hydrochloride
• Synonyms: 3-(aminomethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride; 5-AMINOMETHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE HYDROCHLORIDE

Database IDs

• CAS Number: 367250-06-4
• MDL Number: MFCD06738798
• PubChem SID: 180671478
• PubChem CID: 53408094

CALCULATED PROPERTIES

• Acid pKa: 5.9860964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.022867
• LogD (pH = 7.4): -2.4706736
• Log P: -2.4759152
• Molar Refractivity: 26.5253 cm^3
• Polarizability: 10.229184 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -1.701

Product Information

• Purity: 95%; 98%