5-chloro-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

• ChemBase ID: 240544
• Molecular Formular: C5H3ClN4O
• Molecular Mass: 170.55652
• Monoisotopic Mass: 169.99953842
• SMILES: n12c(=O)[nH]nc1cncc2Cl
• Canonical SMILES: Clc1cncc2n1c(=O)[nH]n2
• InChI: InChI=1S/C5H3ClN4O/c6-3-1-7-2-4-8-9-5(11)10(3)4/h1-2H,(H,9,11)
• InChIKey: SJKKQNWFYONCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392167
• PubChem SID: 164296454
• PubChem CID: 71756579

CALCULATED PROPERTIES

• Acid pKa: 9.609365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84584576
• LogD (pH = 7.4): 0.84340507
• Log P: 0.845877
• Molar Refractivity: 48.1312 cm^3
• Polarizability: 14.087657 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.587

Product Information

• Purity: 95%