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

• ChemBase ID: 270780
• Molecular Formular: C6H13ClN4
• Molecular Mass: 176.64722
• Monoisotopic Mass: 176.08287412
• SMILES: n1c([nH]nc1C)C(N)CC.Cl
• Canonical SMILES: CCC(c1[nH]nc(n1)C)N.Cl
• InChI: InChI=1S/C6H12N4.ClH/c1-3-5(7)6-8-4(2)9-10-6;/h5H,3,7H2,1-2H3,(H,8,9,10);1H
• InChIKey: MTPCBCCJFHIBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480465
• PubChem SID: 164326690
• PubChem CID: 50988204

CALCULATED PROPERTIES

• Acid pKa: 11.368105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1813939
• LogD (pH = 7.4): -0.4695407
• Log P: 0.46578413
• Molar Refractivity: 40.3622 cm^3
• Polarizability: 15.068888 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.222

Product Information

• Purity: 95%