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

• ChemBase ID: 285320
• Molecular Formular: C5H11ClN4O
• Molecular Mass: 178.62004
• Monoisotopic Mass: 178.06213867
• SMILES: n1c(=O)[nH][nH]c1CCCN.Cl
• Canonical SMILES: NCCCc1nc(=O)[nH][nH]1.Cl
• InChI: InChI=1S/C5H10N4O.ClH/c6-3-1-2-4-7-5(10)9-8-4;/h1-3,6H2,(H2,7,8,9,10);1H
• InChIKey: YRNVPDJVDXWIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731235
• PubChem SID: 180670851
• PubChem CID: 56828133

CALCULATED PROPERTIES

• Acid pKa: 7.6679726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.375057
• LogD (pH = 7.4): -2.9441907
• Log P: -2.5288982
• Molar Refractivity: 46.3946 cm^3
• Polarizability: 13.865545 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -0.982

Product Information

• Purity: 95%