ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate

C9H10F3N3O2 — CID 67023056

IUPACethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESC=CCn1nnc(C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C9H10F3N3O2/c1-3-5-15-6(8(16)17-4-2)7(13-14-15)9(10,11)12/h3H,1,4-5H2,2H3
InChIKeyGDOUFQXVGXXCQX-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.66
Rot. Bonds4

About ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 67023056) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID67023056
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Nameethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESC=CCn1nnc(C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C9H10F3N3O2/c1-3-5-15-6(8(16)17-4-2)7(13-14-15)9(10,11)12/h3H,1,4-5H2,2H3
InChIKeyGDOUFQXVGXXCQX-UHFFFAOYSA-N
XLogP1.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 67023056) is ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate is C=CCn1nnc(C(F)(F)F)c1C(=O)OCC.
What is the InChIKey of ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is GDOUFQXVGXXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-3-5-15-6(8(16)17-4-2)7(13-14-15)9(10,11)12/h3H,1,4-5H2,2H3.
What are the key properties of ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 67023056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).