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

C13H23N3O4S — CID 103106268

IUPACethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(=O)(=O)CC)c1C(C)(C)C
InChIInChI=1S/C13H23N3O4S/c1-6-20-12(17)10-11(13(3,4)5)16(15-14-10)8-9-21(18,19)7-2/h6-9H2,1-5H3
InChIKeyUJJQUASKXRIKRC-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.19
Rot. Bonds6

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

ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate (PubChem CID 103106268) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
PubChem CID103106268
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nameethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(=O)(=O)CC)c1C(C)(C)C
InChIInChI=1S/C13H23N3O4S/c1-6-20-12(17)10-11(13(3,4)5)16(15-14-10)8-9-21(18,19)7-2/h6-9H2,1-5H3
InChIKeyUJJQUASKXRIKRC-UHFFFAOYSA-N
XLogP1.19
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 5-tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylate
CID 103106305
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
CID 106729310
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-tert-butyl-1-(3-ethylsulfonylpropyl)triazol-4-amine
CID 79548259
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
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate (CID 103106268) is ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCS(=O)(=O)CC)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate?
The InChIKey is UJJQUASKXRIKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-6-20-12(17)10-11(13(3,4)5)16(15-14-10)8-9-21(18,19)7-2/h6-9H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103106268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).