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

• ChemBase ID: 277842
• Molecular Formular: C6H13ClN4
• Molecular Mass: 176.64722
• Monoisotopic Mass: 176.08287412
• SMILES: c1(nnc[nH]1)C(N)C(C)C.Cl
• Canonical SMILES: NC(c1[nH]cnn1)C(C)C.Cl
• InChI: InChI=1S/C6H12N4.ClH/c1-4(2)5(7)6-8-3-9-10-6;/h3-5H,7H2,1-2H3,(H,8,9,10);1H
• InChIKey: HMMIPEUHHYOOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982438
• PubChem SID: 164333752
• PubChem CID: 54594769

CALCULATED PROPERTIES

• Acid pKa: 9.727564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0579453
• LogD (pH = 7.4): -1.433169
• Log P: -0.7490954
• Molar Refractivity: 40.5189 cm^3
• Polarizability: 15.155982 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%