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

• ChemBase ID: 285072
• Molecular Formular: C4H10Cl2N4
• Molecular Mass: 185.055
• Monoisotopic Mass: 184.0282517
• SMILES: c1(nc[nH]n1)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1n[nH]cn1)N.Cl.Cl
• InChI: InChI=1S/C4H8N4.2ClH/c1-3(5)4-6-2-7-8-4;;/h2-3H,5H2,1H3,(H,6,7,8);2*1H
• InChIKey: MXQKUBMTWVPBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731194
• PubChem SID: 180670603
• PubChem CID: 56828083

CALCULATED PROPERTIES

• Acid pKa: 8.811552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5664177
• LogD (pH = 7.4): -0.8684374
• Log P: -0.56751674
• Molar Refractivity: 31.3975 cm^3
• Polarizability: 11.476494 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.02

Product Information

• Purity: 95%