ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate

C12H18F3N3O3 — CID 103106305

IUPACethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)C(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C12H18F3N3O3/c1-5-21-10(20)8-9(11(2,3)4)18(17-16-8)6-7(19)12(13,14)15/h7,19H,5-6H2,1-4H3
InChIKeyVVZADBUMTOLPCP-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.68
Rot. Bonds4

About ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate

ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate (PubChem CID 103106305) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
PubChem CID103106305
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Nameethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)C(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C12H18F3N3O3/c1-5-21-10(20)8-9(11(2,3)4)18(17-16-8)6-7(19)12(13,14)15/h7,19H,5-6H2,1-4H3
InChIKeyVVZADBUMTOLPCP-UHFFFAOYSA-N
XLogP1.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331
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-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
CID 103106344
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 63899667
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104727
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate (CID 103106305) is ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(O)C(F)(F)F)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate?
The InChIKey is VVZADBUMTOLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-5-21-10(20)8-9(11(2,3)4)18(17-16-8)6-7(19)12(13,14)15/h7,19H,5-6H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate is sourced from PubChem (CID 103106305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).