5-chloro-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 239015
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n12c(nnc2)cncc1Cl
• Canonical SMILES: Clc1cncc2n1cnn2
• InChI: InChI=1S/C5H3ClN4/c6-4-1-7-2-5-9-8-3-10(4)5/h1-3H
• InChIKey: JUOACTFGHZKVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 5-chloro-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 5-chloro-[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• MDL Number: MFCD15144604
• PubChem SID: 164294925
• PubChem CID: 71741528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0996556
• LogD (pH = 7.4): -1.099521
• Log P: -1.0995194
• Molar Refractivity: 38.8016 cm^3
• Polarizability: 13.548166 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.134

Product Information

• Purity: 95%