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

• ChemBase ID: 239311
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n12c(nnc2C)cc(nc1)Cl
• Canonical SMILES: Clc1ncn2c(c1)nnc2C
• InChI: InChI=1S/C6H5ClN4/c1-4-9-10-6-2-5(7)8-3-11(4)6/h2-3H,1H3
• InChIKey: XJWSLWOAOAPLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182612
• PubChem SID: 164295221
• PubChem CID: 43144440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45277295
• LogD (pH = 7.4): -0.4519799
• Log P: -0.4519698
• Molar Refractivity: 44.6554 cm^3
• Polarizability: 15.312936 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%