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

• ChemBase ID: 16475
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: n12c(nnc2C)c2c(c(n1)Cl)cccc2
• Canonical SMILES: Clc1nn2c(C)nnc2c2c1cccc2
• InChI: InChI=1S/C10H7ClN4/c1-6-12-13-10-8-5-3-2-4-7(8)9(11)14-15(6)10/h2-5H,1H3
• InChIKey: KBOSDDNHLXFFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
• IUPAC Traditional name: 6-chloro-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
• Synonyms: 6-Chloro-3-methyl-[1,2,4]triazolo[3,4-a]-phthalazine

Database IDs

• CAS Number: 67458-38-2
• MDL Number: MFCD00593954
• PubChem SID: 160979782
• PubChem CID: 748270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6292145
• LogD (pH = 7.4): 1.6292834
• Log P: 1.6292843
• Molar Refractivity: 70.7468 cm^3
• Polarizability: 22.74003 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false