5-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

• ChemBase ID: 270378
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: n12c(nc(n2)C)c2c(nc1Cl)cccc2
• Canonical SMILES: Cc1nn2c(n1)c1ccccc1nc2Cl
• InChI: InChI=1S/C10H7ClN4/c1-6-12-9-7-4-2-3-5-8(7)13-10(11)15(9)14-6/h2-5H,1H3
• InChIKey: OTLFXEHWBDUICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
• IUPAC Traditional name: 5-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
• Synonyms: 5-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

Database IDs

• MDL Number: MFCD11858146
• PubChem SID: 164326288
• PubChem CID: 10513037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.920773
• LogD (pH = 7.4): 2.9209776
• Log P: 2.9209802
• Molar Refractivity: 68.6762 cm^3
• Polarizability: 22.762592 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%