ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate

C13H12F3N3O3 — CID 162444726

IUPACethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H12F3N3O3/c1-2-22-11(20)10-17-12(21)19(18-10)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,21)
InChIKeyGWMIKIVSZIAPML-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.82
Rot. Bonds4

About ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate

ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate (PubChem CID 162444726) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
PubChem CID162444726
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Nameethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H12F3N3O3/c1-2-22-11(20)10-17-12(21)19(18-10)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,21)
InChIKeyGWMIKIVSZIAPML-UHFFFAOYSA-N
XLogP1.82
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
N-(5,6-difluoro-1H-indol-3-yl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxamide
CID 162444742
ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
CID 171616753
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate
CID 134185858
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate (CID 162444726) is ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate?
The InChIKey is GWMIKIVSZIAPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-2-22-11(20)10-17-12(21)19(18-10)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,21).
What are the key properties of ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate?
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 162444726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).