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

• ChemBase ID: 11458
• Molecular Formular: C9H5ClN4
• Molecular Mass: 204.6158
• Monoisotopic Mass: 204.02027386
• SMILES: n12c(c3c(c(n1)Cl)cccc3)nnc2
• Canonical SMILES: Clc1nn2cnnc2c2c1cccc2
• InChI: InChI=1S/C9H5ClN4/c10-8-6-3-1-2-4-7(6)9-12-11-5-14(9)13-8/h1-5H
• InChIKey: BSXQUTKJCQAPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52494-53-8
• MDL Number: MFCD00585535
• PubChem SID: 160974765
• PubChem CID: 313633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5062054
• LogD (pH = 7.4): 1.5062194
• Log P: 1.5062196
• Molar Refractivity: 66.3061 cm^3
• Polarizability: 20.979523 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