3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine hydrochloride

• ChemBase ID: 285319
• Molecular Formular: C6H13ClN4
• Molecular Mass: 176.64722
• Monoisotopic Mass: 176.08287412
• SMILES: n1c(n[nH]c1C)CCCN.Cl
• Canonical SMILES: NCCCc1n[nH]c(n1)C.Cl
• InChI: InChI=1S/C6H12N4.ClH/c1-5-8-6(10-9-5)3-2-4-7;/h2-4,7H2,1H3,(H,8,9,10);1H
• InChIKey: AWNOYXDEBJGGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731234
• PubChem SID: 180670850
• PubChem CID: 56828131

CALCULATED PROPERTIES

• Acid pKa: 12.303031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.280903
• LogD (pH = 7.4): -2.6266553
• Log P: -0.08684076
• Molar Refractivity: 40.7987 cm^3
• Polarizability: 14.993285 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.572

Product Information

• Purity: 95%