ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

C12H8Cl2F3N3O2 — CID 97057547

IUPACethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Cl)ccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H8Cl2F3N3O2/c1-2-22-11(21)9-10(12(15,16)17)19-20(18-9)8-5-6(13)3-4-7(8)14/h3-5H,2H2,1H3
InChIKeyJEVTZHNLJSBSAH-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.77
Rot. Bonds3

About ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 97057547) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID97057547
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Nameethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Cl)ccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H8Cl2F3N3O2/c1-2-22-11(21)9-10(12(15,16)17)19-20(18-9)8-5-6(13)3-4-7(8)14/h3-5H,2H2,1H3
InChIKeyJEVTZHNLJSBSAH-UHFFFAOYSA-N
XLogP3.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 97057547) is ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nn(-c2cc(Cl)ccc2Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is JEVTZHNLJSBSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-2-22-11(21)9-10(12(15,16)17)19-20(18-9)8-5-6(13)3-4-7(8)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 354.12 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 97057547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).