ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate

C13H18N4O2S — CID 103106344

IUPACethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nccs2)c1C(C)(C)C
InChIInChI=1S/C13H18N4O2S/c1-5-19-12(18)10-11(13(2,3)4)17(16-15-10)8-9-14-6-7-20-9/h6-7H,5,8H2,1-4H3
InChIKeyMDDRKUZUFZJZNS-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate

ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103106344) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
PubChem CID103106344
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nccs2)c1C(C)(C)C
InChIInChI=1S/C13H18N4O2S/c1-5-19-12(18)10-11(13(2,3)4)17(16-15-10)8-9-14-6-7-20-9/h6-7H,5,8H2,1-4H3
InChIKeyMDDRKUZUFZJZNS-UHFFFAOYSA-N
XLogP2.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
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 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969
ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103106476
ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103111178

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate (CID 103106344) is ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nccs2)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is MDDRKUZUFZJZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-5-19-12(18)10-11(13(2,3)4)17(16-15-10)8-9-14-6-7-20-9/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.26, 4 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-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103106344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).