ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate

C12H9ClF3N3O2 — CID 122241486

IUPACethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)9-6-19(18-17-9)10-4-3-7(13)5-8(10)12(14,15)16/h3-6H,2H2,1H3
InChIKeyHQZFJGARQMOBMQ-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.12
Rot. Bonds3

About ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate

ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate (PubChem CID 122241486) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate
PubChem CID122241486
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Nameethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)9-6-19(18-17-9)10-4-3-7(13)5-8(10)12(14,15)16/h3-6H,2H2,1H3
InChIKeyHQZFJGARQMOBMQ-UHFFFAOYSA-N
XLogP3.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate (CID 122241486) is ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1.
What is the InChIKey of ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The InChIKey is HQZFJGARQMOBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)9-6-19(18-17-9)10-4-3-7(13)5-8(10)12(14,15)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate?
ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate has a molecular weight of 319.67 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 122241486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).