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

• ChemBase ID: 236741
• Molecular Formular: C5H11ClN4
• Molecular Mass: 162.62064
• Monoisotopic Mass: 162.06722405
• SMILES: n1c(nn(c1)C)CCN.Cl
• Canonical SMILES: NCCc1ncn(n1)C.Cl
• InChI: InChI=1S/C5H10N4.ClH/c1-9-4-7-5(8-9)2-3-6;/h4H,2-3,6H2,1H3;1H
• InChIKey: VOEFSWLIXXOWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369853
• PubChem SID: 164292651
• PubChem CID: 71755779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6878216
• LogD (pH = 7.4): -2.5032525
• Log P: -0.56341976
• Molar Refractivity: 46.819 cm^3
• Polarizability: 13.156711 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -1.682

Product Information

• Purity: 95%