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

• ChemBase ID: 245740
• Molecular Formular: C4H9ClN4
• Molecular Mass: 148.59406
• Monoisotopic Mass: 148.05157399
• SMILES: c1(nc[nH]n1)C(N)C.Cl
• Canonical SMILES: CC(c1n[nH]cn1)N.Cl
• InChI: InChI=1S/C4H8N4.ClH/c1-3(5)4-6-2-7-8-4;/h2-3H,5H2,1H3,(H,6,7,8);1H
• InChIKey: YLKSYIPVPZDDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144135
• PubChem SID: 164301650
• PubChem CID: 71757788

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

• Hydrophobicity(logP): -1.02

Product Information

• Purity: 95%