2-[3-(propan-2-yl)-4H-1,2,4-triazol-4-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 276970
• Molecular Formular: C7H16Cl2N4
• Molecular Mass: 227.13474
• Monoisotopic Mass: 226.07520189
• SMILES: c1(n(cnn1)CCN)C(C)C.Cl.Cl
• Canonical SMILES: NCCn1cnnc1C(C)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-6(2)7-10-9-5-11(7)4-3-8;;/h5-6H,3-4,8H2,1-2H3;2*1H
• InChIKey: SKKDZHBUQLJDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-4H-1,2,4-triazol-4-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(3-isopropyl-1,2,4-triazol-4-yl)ethanamine dihydrochloride
• Synonyms: 2-[3-(propan-2-yl)-4H-1,2,4-triazol-4-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD19686280
• PubChem SID: 164332880
• PubChem CID: 53621868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3166256
• LogD (pH = 7.4): -2.5267117
• Log P: -0.31239676
• Molar Refractivity: 45.7176 cm^3
• Polarizability: 16.839367 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%