3,5-dichloro-1H-1,2,4-triazole

• ChemBase ID: 58277
• Molecular Formular: C2HCl2N3
• Molecular Mass: 137.95544
• Monoisotopic Mass: 136.95475241
• SMILES: n1c(n[nH]c1Cl)Cl
• Canonical SMILES: Clc1[nH]nc(n1)Cl
• InChI: InChI=1S/C2HCl2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
• InChIKey: JNTFFNKMQMJJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dichloro-1H-1,2,4-triazole
• Synonyms: 3,5-Dichloro-1H-1,2,4-triazole

Database IDs

• CAS Number: 10327-87-4
• MDL Number: MFCD01421959
• PubChem SID: 162063040
• PubChem CID: 98635

CALCULATED PROPERTIES

• Acid pKa: 6.300071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3512717
• LogD (pH = 7.4): 0.3968665
• Log P: 1.4134748
• Molar Refractivity: 29.444 cm^3
• Polarizability: 10.489341 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false