[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C14H11ClN4O3S — CID 2659061

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(Cl)s3)nc2n1
InChIInChI=1S/C14H11ClN4O3S/c1-7-5-8(2)19-14(16-7)17-12(18-19)13(21)22-6-9(20)10-3-4-11(15)23-10/h3-5H,6H2,1-2H3
InChIKeyWXDPXDCMKAOQEA-UHFFFAOYSA-N
MW350.79 g/mol
LogP2.50
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2659061) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2659061
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(Cl)s3)nc2n1
InChIInChI=1S/C14H11ClN4O3S/c1-7-5-8(2)19-14(16-7)17-12(18-19)13(21)22-6-9(20)10-3-4-11(15)23-10/h3-5H,6H2,1-2H3
InChIKeyWXDPXDCMKAOQEA-UHFFFAOYSA-N
XLogP2.50
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2659061) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(Cl)s3)nc2n1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WXDPXDCMKAOQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c1-7-5-8(2)19-14(16-7)17-12(18-19)13(21)22-6-9(20)10-3-4-11(15)23-10/h3-5H,6H2,1-2H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 350.79 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2659061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).