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

C13H12F3N3O2 — CID 63381559

IUPACethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)11-17-10(18-19-11)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKeyHICSVFUPLRJWFE-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.59
Rot. Bonds4

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

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381559) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381559
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)11-17-10(18-19-11)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKeyHICSVFUPLRJWFE-UHFFFAOYSA-N
XLogP2.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate (CID 63381559) is ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is HICSVFUPLRJWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-21-12(20)11-17-10(18-19-11)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).