ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

C12H18F3N3O2S — CID 103106331

IUPACethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSC(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C12H18F3N3O2S/c1-5-20-10(19)8-9(11(2,3)4)18(17-16-8)6-7-21-12(13,14)15/h5-7H2,1-4H3
InChIKeyPROJQAHXOQAJIJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.01
Rot. Bonds5

About ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate (PubChem CID 103106331) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
PubChem CID103106331
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Nameethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSC(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C12H18F3N3O2S/c1-5-20-10(19)8-9(11(2,3)4)18(17-16-8)6-7-21-12(13,14)15/h5-7H2,1-4H3
InChIKeyPROJQAHXOQAJIJ-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 103106268
ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
CID 103106305
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
CID 103106344
ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103106476
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104727
ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 118984643

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate (CID 103106331) is ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCSC(F)(F)F)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The InChIKey is PROJQAHXOQAJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-5-20-10(19)8-9(11(2,3)4)18(17-16-8)6-7-21-12(13,14)15/h5-7H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103106331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).