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

• ChemBase ID: 64505
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n12c(nccc1ncn2)Cl
• Canonical SMILES: Clc1nccc2n1ncn2
• InChI: InChI=1S/C5H3ClN4/c6-5-7-2-1-4-8-3-9-10(4)5/h1-3H
• InChIKey: DMBOZQIEVLAEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76044-36-5
• MDL Number: MFCD09839072
• PubChem SID: 162030244
• PubChem CID: 12603817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88025355
• LogD (pH = 7.4): 0.8804646
• Log P: 0.8804673
• Molar Refractivity: 47.9736 cm^3
• Polarizability: 13.587813 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

Product Information

• Purity: 96%