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

C11H12F3N5O2 — CID 103115709

IUPACethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(F)(F)F)c1-c1cncn1C
InChIInChI=1S/C11H12F3N5O2/c1-3-21-10(20)8-9(7-4-15-6-18(7)2)19(17-16-8)5-11(12,13)14/h4,6H,3,5H2,1-2H3
InChIKeyGSBCUQSSCUXPBV-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.42
Rot. Bonds4

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

ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate (PubChem CID 103115709) has the molecular formula C11H12F3N5O2 and a molecular weight of 303.24 g/mol. Its IUPAC name is ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
PubChem CID103115709
Molecular FormulaC11H12F3N5O2
Molecular Weight303.24 g/mol
Exact Mass303.09
IUPAC Nameethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(F)(F)F)c1-c1cncn1C
InChIInChI=1S/C11H12F3N5O2/c1-3-21-10(20)8-9(7-4-15-6-18(7)2)19(17-16-8)5-11(12,13)14/h4,6H,3,5H2,1-2H3
InChIKeyGSBCUQSSCUXPBV-UHFFFAOYSA-N
XLogP1.42
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate (CID 103115709) is ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(F)(F)F)c1-c1cncn1C.
What is the InChIKey of ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate?
The InChIKey is GSBCUQSSCUXPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2/c1-3-21-10(20)8-9(7-4-15-6-18(7)2)19(17-16-8)5-11(12,13)14/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate?
ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate has a molecular weight of 303.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate is sourced from PubChem (CID 103115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).