[1-(6-chloropyrazin-2-yl)-1H-1,2,3-triazol-5-yl]methanol

• ChemBase ID: 267729
• Molecular Formular: C7H6ClN5O
• Molecular Mass: 211.60844
• Monoisotopic Mass: 211.02608752
• SMILES: n1(c2nc(Cl)cnc2)nncc1CO
• Canonical SMILES: OCc1cnnn1c1cncc(n1)Cl
• InChI: InChI=1S/C7H6ClN5O/c8-6-2-9-3-7(11-6)13-5(4-14)1-10-12-13/h1-3,14H,4H2
• InChIKey: BYUCGKZFNMJCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-chloropyrazin-2-yl)-1H-1,2,3-triazol-5-yl]methanol
• IUPAC Traditional name: [3-(6-chloropyrazin-2-yl)-1,2,3-triazol-4-yl]methanol
• Synonyms: [1-(6-chloropyrazin-2-yl)-1H-1,2,3-triazol-5-yl]methanol

Database IDs

• MDL Number: MFCD16547633
• PubChem SID: 164323639
• PubChem CID: 47003102

CALCULATED PROPERTIES

• Acid pKa: 14.02212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1858275
• LogD (pH = 7.4): -0.18582577
• Log P: -0.18582563
• Molar Refractivity: 51.3359 cm^3
• Polarizability: 18.639038 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.275

Product Information

• Purity: 95%