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

C14H12N4O3S — CID 7459569

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3cccs3)nc2n1
InChIInChI=1S/C14H12N4O3S/c1-8-6-9(2)18-14(15-8)16-12(17-18)13(20)21-7-10(19)11-4-3-5-22-11/h3-6H,7H2,1-2H3
InChIKeyAPUGMDQDDRCBLC-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.84
Rot. Bonds4

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

(2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7459569) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7459569
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3cccs3)nc2n1
InChIInChI=1S/C14H12N4O3S/c1-8-6-9(2)18-14(15-8)16-12(17-18)13(20)21-7-10(19)11-4-3-5-22-11/h3-6H,7H2,1-2H3
InChIKeyAPUGMDQDDRCBLC-UHFFFAOYSA-N
XLogP1.84
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7459569) is (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3cccs3)nc2n1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is APUGMDQDDRCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8-6-9(2)18-14(15-8)16-12(17-18)13(20)21-7-10(19)11-4-3-5-22-11/h3-6H,7H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7459569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).