6-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine

• ChemBase ID: 292631
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: Cc1nn2cc(Cl)ncc2n1
• Canonical SMILES: Clc1ncc2n(c1)nc(n2)C
• InChI: InChI=1S/C6H5ClN4/c1-4-9-6-2-8-5(7)3-11(6)10-4/h2-3H,1H3
• InChIKey: SEXUCWKIEOKYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
• IUPAC Traditional name: 6-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
• Synonyms: 6-Chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine

Database IDs

• CAS Number: 20914-72-1
• PubChem SID: 180678162
• PubChem CID: 70701012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4176097
• LogD (pH = 7.4): 1.4176146
• Log P: 1.4176146
• Molar Refractivity: 53.0853 cm^3
• Polarizability: 15.300063 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%