2-(3-methyl-4H-1,2,4-triazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 277077
• Molecular Formular: C5H12Cl2N4
• Molecular Mass: 199.08158
• Monoisotopic Mass: 198.04390176
• SMILES: n1(c(nnc1)C)CCN.Cl.Cl
• Canonical SMILES: NCCn1cnnc1C.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-5-8-7-4-9(5)3-2-6;;/h4H,2-3,6H2,1H3;2*1H
• InChIKey: VQQNBDRIUHIATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686313
• PubChem SID: 164332987
• PubChem CID: 54594480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5604997
• LogD (pH = 7.4): -3.7702467
• Log P: -1.5559189
• Molar Refractivity: 36.5162 cm^3
• Polarizability: 13.167205 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -1.565

Product Information

• Purity: 95%