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

C14H23N3O3 — CID 103106351

IUPACethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCC2O)c1C(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-5-20-13(19)11-12(14(2,3)4)17(16-15-11)9-7-6-8-10(9)18/h9-10,18H,5-8H2,1-4H3
InChIKeyKAHBJUXISWQWJF-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.84
Rot. Bonds3

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

ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate (PubChem CID 103106351) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
PubChem CID103106351
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCC2O)c1C(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-5-20-13(19)11-12(14(2,3)4)17(16-15-11)9-7-6-8-10(9)18/h9-10,18H,5-8H2,1-4H3
InChIKeyKAHBJUXISWQWJF-UHFFFAOYSA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
CID 103108880
ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103106476
1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylic acid
CID 62054199
ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
CID 79318330
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
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 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104754
ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
CID 114246227

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate (CID 103106351) is ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCCC2O)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate?
The InChIKey is KAHBJUXISWQWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-20-13(19)11-12(14(2,3)4)17(16-15-11)9-7-6-8-10(9)18/h9-10,18H,5-8H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.84, 3 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-(2-hydroxycyclopentyl)triazole-4-carboxylate is sourced from PubChem (CID 103106351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).