methyl 1-(3-cyanopropyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 244186
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c1(nnn(c1)CCCC#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(nn1)CCCC#N
• InChI: InChI=1S/C8H10N4O2/c1-14-8(13)7-6-12(11-10-7)5-3-2-4-9/h6H,2-3,5H2,1H3
• InChIKey: BBHROVVIRDUHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-cyanopropyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-cyanopropyl)-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-(3-cyanopropyl)-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD22628468
• PubChem SID: 164300096
• PubChem CID: 71757441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27116337
• LogD (pH = 7.4): 0.27116343
• Log P: 0.27116343
• Molar Refractivity: 59.49 cm^3
• Polarizability: 18.018877 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.273

Product Information

• Purity: 95%