3-chloro-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 121489
• Molecular Formular: C2H3Cl2N3
• Molecular Mass: 139.97132
• Monoisotopic Mass: 138.97040247
• SMILES: n1c(n[nH]c1)Cl.Cl
• Canonical SMILES: Clc1n[nH]cn1.Cl
• InChI: InChI=1S/C2H2ClN3.ClH/c3-2-4-1-5-6-2;/h1H,(H,4,5,6);1H
• InChIKey: SOBGQKIBOJADGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3-chloro-1H-1,2,4-triazole hydrochloride
• Synonyms: 3-chloro-1H-1,2,4-triazole hydrochloride

Database IDs

• PubChem SID: 162215842
• PubChem CID: 71308126

CALCULATED PROPERTIES

• Acid pKa: 8.754218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49922267
• LogD (pH = 7.4): 0.48105186
• Log P: 0.49946052
• Molar Refractivity: 24.4181 cm^3
• Polarizability: 8.40245 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl