7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

• ChemBase ID: 278637
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n12c(cc(nc1C)Cl)nnc2
• Canonical SMILES: Clc1nc(C)n2c(c1)nnc2
• InChI: InChI=1S/C6H5ClN4/c1-4-9-5(7)2-6-10-8-3-11(4)6/h2-3H,1H3
• InChIKey: RVAIQSKWWCNIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
• IUPAC Traditional name: 7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
• Synonyms: 7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

Database IDs

• MDL Number: MFCD20441519
• PubChem SID: 164334547
• PubChem CID: 54594939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45241815
• LogD (pH = 7.4): -0.45197544
• Log P: -0.4519698
• Molar Refractivity: 44.6554 cm^3
• Polarizability: 15.3150425 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.633

Product Information

• Purity: 95%