4-(pyridin-3-yl)-1H-1,2,3-triazole-5-carbonitrile

• ChemBase ID: 239993
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: c1(c([nH]nn1)C#N)c1cnccc1
• Canonical SMILES: N#Cc1[nH]nnc1c1cccnc1
• InChI: InChI=1S/C8H5N5/c9-4-7-8(12-13-11-7)6-2-1-3-10-5-6/h1-3,5H,(H,11,12,13)
• InChIKey: XRTPBPLIVYBPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1H-1,2,3-triazole-5-carbonitrile
• IUPAC Traditional name: 5-(pyridin-3-yl)-3H-1,2,3-triazole-4-carbonitrile
• Synonyms: 4-(pyridin-3-yl)-1H-1,2,3-triazole-5-carbonitrile

Database IDs

• MDL Number: MFCD00169915
• PubChem SID: 164295903
• PubChem CID: 6414426

CALCULATED PROPERTIES

• Acid pKa: 7.0570602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46519586
• LogD (pH = 7.4): 0.0049587023
• Log P: 0.48805454
• Molar Refractivity: 46.3088 cm^3
• Polarizability: 18.160286 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.088

Product Information

• Purity: 95%