ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate

C7H8F3N3O2 — CID 63382043

IUPACethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C7H8F3N3O2/c1-3-15-5(14)4-11-6(7(8,9)10)13(2)12-4/h3H2,1-2H3
InChIKeyXSTJVQLZDYXLIJ-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.01
Rot. Bonds2

About ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 63382043) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
PubChem CID63382043
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Nameethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C7H8F3N3O2/c1-3-15-5(14)4-11-6(7(8,9)10)13(2)12-4/h3H2,1-2H3
InChIKeyXSTJVQLZDYXLIJ-UHFFFAOYSA-N
XLogP1.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (CID 63382043) is ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is XSTJVQLZDYXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-3-15-5(14)4-11-6(7(8,9)10)13(2)12-4/h3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 223.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).