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

• ChemBase ID: 261629
• Molecular Formular: C4H2ClN5
• Molecular Mass: 155.54518
• Monoisotopic Mass: 154.99987277
• SMILES: n12c(nnn1)cncc2Cl
• Canonical SMILES: Clc1cncc2n1nnn2
• InChI: InChI=1S/C4H2ClN5/c5-3-1-6-2-4-7-8-9-10(3)4/h1-2H
• InChIKey: CGCWQOOZYNELCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine
• IUPAC Traditional name: 5-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine
• Synonyms: 7-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine

Database IDs

• MDL Number: MFCD13195832
• PubChem SID: 164317539
• PubChem CID: 45791852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.095684536
• LogD (pH = 7.4): -0.095684506
• Log P: -0.095684506
• Molar Refractivity: 46.7998 cm^3
• Polarizability: 12.7732725 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.403

Product Information

• Purity: 95%