5-(2-aminoethyl)-1H-1,2,4-triazol-3-amine dihydrochloride

• ChemBase ID: 71944
• Molecular Formular: C4H11Cl2N5
• Molecular Mass: 200.06964
• Monoisotopic Mass: 199.03915074
• SMILES: [nH]1c(nc(n1)N)CCN.Cl.Cl
• Canonical SMILES: NCCc1[nH]nc(n1)N.Cl.Cl
• InChI: InChI=1S/C4H9N5.2ClH/c5-2-1-3-7-4(6)9-8-3;;/h1-2,5H2,(H3,6,7,8,9);2*1H
• InChIKey: WNKJGECUPKBBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-1H-1,2,4-triazol-3-amine dihydrochloride; 3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine dihydrochloride
• IUPAC Traditional name: 5-(2-aminoethyl)-1H-1,2,4-triazol-3-amine dihydrochloride; 5-(2-aminoethyl)-2H-1,2,4-triazol-3-amine dihydrochloride
• Synonyms: 5-(2-Aminoethyl)-1H-1,2,4-triazol-3-amine dihydrochloride; 3-(2-Aminoethyl)-1H-1,2,4-triazol-5-amine dihydrochloride; 5-Amino-3-(2-aminoethyl)-1H-1,2,4-triazole dihydrochloride; 3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD00460101
• PubChem SID: 162103939
• PubChem CID: 44118585

CALCULATED PROPERTIES

• Acid pKa: 11.570671
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8085628
• LogD (pH = 7.4): -2.6231782
• Log P: -0.6620383
• Molar Refractivity: 35.7767 cm^3
• Polarizability: 12.556498 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -1.428

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%