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

• ChemBase ID: 40223
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: c12n(c(nn1)C)c1c(nc2Cl)cccc1
• Canonical SMILES: Clc1nc2ccccc2n2c1nnc2C
• InChI: InChI=1S/C10H7ClN4/c1-6-13-14-10-9(11)12-7-4-2-3-5-8(7)15(6)10/h2-5H,1H3
• InChIKey: KJXIBZROUGENCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91895-39-5
• MDL Number: MFCD00140733
• PubChem SID: 162044986
• PubChem CID: 2768643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9333447
• LogD (pH = 7.4): 0.9334389
• Log P: 0.93344015
• Molar Refractivity: 60.2582 cm^3
• Polarizability: 22.75198 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%