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

• ChemBase ID: 285948
• Molecular Formular: C5H12ClN5
• Molecular Mass: 177.63528
• Monoisotopic Mass: 177.07812309
• SMILES: [nH]1c(nnc1CCCN)N.Cl
• Canonical SMILES: NCCCc1nnc([nH]1)N.Cl
• InChI: InChI=1S/C5H11N5.ClH/c6-3-1-2-4-8-5(7)10-9-4;/h1-3,6H2,(H3,7,8,9,10);1H
• InChIKey: QWSLEFDDIBXXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602675
• PubChem SID: 180671479
• PubChem CID: 72152598

CALCULATED PROPERTIES

• Acid pKa: 11.496063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.5555587
• LogD (pH = 7.4): -4.021167
• Log P: -1.6780803
• Molar Refractivity: 40.6575 cm^3
• Polarizability: 14.39989 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.333

Product Information

• Purity: 95%