8-chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 267094
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c12n(c(nn1)C)ccnc2Cl
• Canonical SMILES: Clc1nccn2c1nnc2C
• InChI: InChI=1S/C6H5ClN4/c1-4-9-10-6-5(7)8-2-3-11(4)6/h2-3H,1H3
• InChIKey: RIWAMVRPNJEQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 8-chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 8-chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• MDL Number: MFCD08272087
• PubChem SID: 164323004
• PubChem CID: 325200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47152716
• LogD (pH = 7.4): -0.4712911
• Log P: -0.47128808
• Molar Refractivity: 44.3025 cm^3
• Polarizability: 15.337311 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%