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

C14H19N5O2 — CID 103106284

IUPACethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncccn2)c1C(C)(C)C
InChIInChI=1S/C14H19N5O2/c1-5-21-13(20)11-12(14(2,3)4)19(18-17-11)9-10-15-7-6-8-16-10/h6-8H,5,9H2,1-4H3
InChIKeyRNRHJHGXPMPTJO-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.59
Rot. Bonds4

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

ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103106284) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
PubChem CID103106284
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Nameethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncccn2)c1C(C)(C)C
InChIInChI=1S/C14H19N5O2/c1-5-21-13(20)11-12(14(2,3)4)19(18-17-11)9-10-15-7-6-8-16-10/h6-8H,5,9H2,1-4H3
InChIKeyRNRHJHGXPMPTJO-UHFFFAOYSA-N
XLogP1.59
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-tert-butyl-1-(1,3-thiazol-2-ylmethyl)triazole-4-carboxylate
CID 103106344
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
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 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate (CID 103106284) is ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ncccn2)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is RNRHJHGXPMPTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-5-21-13(20)11-12(14(2,3)4)19(18-17-11)9-10-15-7-6-8-16-10/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.59, 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-(pyrimidin-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103106284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).