5-(5-chloropyridin-2-yl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 43576
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: n1c([nH]nc1N)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)c1[nH]nc(n1)N
• InChI: InChI=1S/C7H6ClN5/c8-4-1-2-5(10-3-4)6-11-7(9)13-12-6/h1-3H,(H3,9,11,12,13)
• InChIKey: DACLQJIAJKLAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloropyridin-2-yl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(5-chloropyridin-2-yl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-(5-Chloro-2-pyridinyl)-1H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD11100211
• PubChem SID: 162048339
• PubChem CID: 10607909

CALCULATED PROPERTIES

• Acid pKa: 11.704754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2377473
• LogD (pH = 7.4): 1.2377418
• Log P: 1.237763
• Molar Refractivity: 60.9434 cm^3
• Polarizability: 18.695099 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%