2-chloro-6-(1H-1,2,4-triazol-1-yl)pyrazine

• ChemBase ID: 263751
• Molecular Formular: C6H4ClN5
• Molecular Mass: 181.58246
• Monoisotopic Mass: 181.01552283
• SMILES: n1(c2nc(Cl)cnc2)ncnc1
• Canonical SMILES: Clc1cncc(n1)n1cncn1
• InChI: InChI=1S/C6H4ClN5/c7-5-1-8-2-6(11-5)12-4-9-3-10-12/h1-4H
• InChIKey: FWRVCHWLTLLRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(1H-1,2,4-triazol-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(1,2,4-triazol-1-yl)pyrazine
• Synonyms: 2-chloro-6-(1H-1,2,4-triazol-1-yl)pyrazine

Database IDs

• MDL Number: MFCD11621996
• PubChem SID: 164319661
• PubChem CID: 43260428

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35581654
• LogD (pH = 7.4): 0.3558784
• Log P: 0.35587922
• Molar Refractivity: 45.4596 cm^3
• Polarizability: 16.130333 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.47

Product Information

• Purity: 95%