[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H15N5O3S — CID 2659096

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCc3cccs3)nc2n1
InChIInChI=1S/C15H15N5O3S/c1-9-6-10(2)20-15(17-9)18-13(19-20)14(22)23-8-12(21)16-7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H,16,21)
InChIKeyCVZZIDZFOKUQJI-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.28
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2659096) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2659096
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCc3cccs3)nc2n1
InChIInChI=1S/C15H15N5O3S/c1-9-6-10(2)20-15(17-9)18-13(19-20)14(22)23-8-12(21)16-7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H,16,21)
InChIKeyCVZZIDZFOKUQJI-UHFFFAOYSA-N
XLogP1.28
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407930
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408054
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408019
[2-(3-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407932
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8521511
[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4006355
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31328201
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407996
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55317836
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-oxo-2-(2-phenoxyanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2462455
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7594722

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2659096) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3cccs3)nc2n1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is CVZZIDZFOKUQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-9-6-10(2)20-15(17-9)18-13(19-20)14(22)23-8-12(21)16-7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H,16,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2659096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).