ethyl 5-(chloromethyl)-1-[4-(1H-pyrrol-1-yl)-1,2,5-oxadiazol-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 28191
• Molecular Formular: C12H11ClN6O3
• Molecular Mass: 322.70714
• Monoisotopic Mass: 322.05811592
• SMILES: n1(c2c(non2)n2cccc2)c(c(nn1)C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1nnn(c1CCl)c1nonc1n1cccc1
• InChI: InChI=1S/C12H11ClN6O3/c1-2-21-12(20)9-8(7-13)19(17-14-9)11-10(15-22-16-11)18-5-3-4-6-18/h3-6H,2,7H2,1H3
• InChIKey: WDPUQPVIFCAYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-1-[4-(1H-pyrrol-1-yl)-1,2,5-oxadiazol-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-1-[4-(pyrrol-1-yl)-1,2,5-oxadiazol-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 5-(chloromethyl)-1-[4-(1H-pyrrol-1-yl)-1,2,5 -oxadiazol-3-yl]-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD03766116
• PubChem SID: 160991498
• PubChem CID: 709544

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7703999
• LogD (pH = 7.4): 1.7704
• Log P: 1.7704
• Molar Refractivity: 89.673 cm^3
• Polarizability: 28.505184 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false