2-(1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55433
• Molecular Formular: C4H10Cl2N4
• Molecular Mass: 185.055
• Monoisotopic Mass: 184.0282517
• SMILES: [nH]1c(ncn1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ncn[nH]1.Cl.Cl
• InChI: InChI=1S/C4H8N4.2ClH/c5-2-1-4-6-3-7-8-4;;/h3H,1-2,5H2,(H,6,7,8);2*1H
• InChIKey: FNRKPGHBZYKMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2H-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• Synonyms: [2-(1H-1,2,4-Triazol-5-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 7730-79-2
• MDL Number: MFCD06738890
• PubChem SID: 162060196
• PubChem CID: 19047800

CALCULATED PROPERTIES

• Acid pKa: 8.641307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9619277
• LogD (pH = 7.4): -3.045423
• Log P: -2.005115
• Molar Refractivity: 31.4193 cm^3
• Polarizability: 11.401893 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false