ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate

C11H18FN3O2 — CID 103106579

IUPACethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCF)c1C(C)(C)C
InChIInChI=1S/C11H18FN3O2/c1-5-17-10(16)8-9(11(2,3)4)15(7-6-12)14-13-8/h5-7H2,1-4H3
InChIKeyBKHDPLRQAYICQX-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.72
Rot. Bonds4

About ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate

ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate (PubChem CID 103106579) has the molecular formula C11H18FN3O2 and a molecular weight of 243.28 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
PubChem CID103106579
Molecular FormulaC11H18FN3O2
Molecular Weight243.28 g/mol
Exact Mass243.14
IUPAC Nameethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCF)c1C(C)(C)C
InChIInChI=1S/C11H18FN3O2/c1-5-17-10(16)8-9(11(2,3)4)15(7-6-12)14-13-8/h5-7H2,1-4H3
InChIKeyBKHDPLRQAYICQX-UHFFFAOYSA-N
XLogP1.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
CID 103106305
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
CID 103106344
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103106476
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate (CID 103106579) is ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCF)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate?
The InChIKey is BKHDPLRQAYICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2/c1-5-17-10(16)8-9(11(2,3)4)15(7-6-12)14-13-8/h5-7H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate is sourced from PubChem (CID 103106579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).