ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate

C14H12ClF3N4O3 — CID 122241542

IUPACethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nn1
InChIInChI=1S/C14H12ClF3N4O3/c1-2-25-13(24)11-6-22(21-20-11)7-12(23)19-10-5-8(14(16,17)18)3-4-9(10)15/h3-6H,2,7H2,1H3,(H,19,23)
InChIKeyHMKLGZSDYXJLCB-UHFFFAOYSA-N
MW376.72 g/mol
LogP2.77
Rot. Bonds5

About ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241542) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241542
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC Nameethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nn1
InChIInChI=1S/C14H12ClF3N4O3/c1-2-25-13(24)11-6-22(21-20-11)7-12(23)19-10-5-8(14(16,17)18)3-4-9(10)15/h3-6H,2,7H2,1H3,(H,19,23)
InChIKeyHMKLGZSDYXJLCB-UHFFFAOYSA-N
XLogP2.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate (CID 122241542) is ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nn1.
What is the InChIKey of ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is HMKLGZSDYXJLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c1-2-25-13(24)11-6-22(21-20-11)7-12(23)19-10-5-8(14(16,17)18)3-4-9(10)15/h3-6H,2,7H2,1H3,(H,19,23).
What are the key properties of ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 376.72 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).