ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate

C17H13F2N3O2 — CID 14531293

IUPACethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13F2N3O2/c1-2-24-17(23)15-20-16(11-3-5-12(18)6-4-11)22(21-15)14-9-7-13(19)8-10-14/h3-10H,2H2,1H3
InChIKeyYMEFMKYDUMAQLE-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.39
Rot. Bonds4

About ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate

ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 14531293) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID14531293
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13F2N3O2/c1-2-24-17(23)15-20-16(11-3-5-12(18)6-4-11)22(21-15)14-9-7-13(19)8-10-14/h3-10H,2H2,1H3
InChIKeyYMEFMKYDUMAQLE-UHFFFAOYSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (CID 14531293) is ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is YMEFMKYDUMAQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c1-2-24-17(23)15-20-16(11-3-5-12(18)6-4-11)22(21-15)14-9-7-13(19)8-10-14/h3-10H,2H2,1H3.
What are the key properties of ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 14531293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).