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

C8H10F3N3O2 — CID 83232126

IUPACethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CC(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-3-16-7(15)6-13-12-5(2)14(6)4-8(9,10)11/h3-4H2,1-2H3
InChIKeyITJIJRLSXGMZBO-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.33
Rot. Bonds3

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

ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 83232126) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
PubChem CID83232126
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Nameethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CC(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-3-16-7(15)6-13-12-5(2)14(6)4-8(9,10)11/h3-4H2,1-2H3
InChIKeyITJIJRLSXGMZBO-UHFFFAOYSA-N
XLogP1.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate (CID 83232126) is ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CC(F)(F)F.
What is the InChIKey of ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is ITJIJRLSXGMZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-3-16-7(15)6-13-12-5(2)14(6)4-8(9,10)11/h3-4H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83232126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).