1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 244881
• Molecular Formular: C6H13ClN4
• Molecular Mass: 176.64722
• Monoisotopic Mass: 176.08287412
• SMILES: n1c(n[nH]c1CC)C(N)C.Cl
• Canonical SMILES: CCc1[nH]nc(n1)C(N)C.Cl
• InChI: InChI=1S/C6H12N4.ClH/c1-3-5-8-6(4(2)7)10-9-5;/h4H,3,7H2,1-2H3,(H,8,9,10);1H
• InChIKey: UCMLXOHDHCJRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741267
• PubChem SID: 164300791
• PubChem CID: 71757605

CALCULATED PROPERTIES

• Acid pKa: 8.967962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6903703
• LogD (pH = 7.4): 0.015136783
• Log P: 0.3356014
• Molar Refractivity: 40.4651 cm^3
• Polarizability: 15.068911 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.222

Product Information

• Purity: 95%