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

C16H12F2N4O3 — CID 2491421

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nc2n1
InChIInChI=1S/C16H12F2N4O3/c1-8-5-9(2)22-16(19-8)20-14(21-22)15(24)25-7-13(23)11-6-10(17)3-4-12(11)18/h3-6H,7H2,1-2H3
InChIKeyQFQKDYUPXXKCCL-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.06
Rot. Bonds4

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

[2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2491421) has the molecular formula C16H12F2N4O3 and a molecular weight of 346.29 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2491421
Molecular FormulaC16H12F2N4O3
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nc2n1
InChIInChI=1S/C16H12F2N4O3/c1-8-5-9(2)22-16(19-8)20-14(21-22)15(24)25-7-13(23)11-6-10(17)3-4-12(11)18/h3-6H,7H2,1-2H3
InChIKeyQFQKDYUPXXKCCL-UHFFFAOYSA-N
XLogP2.06
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2491421) is [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nc2n1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is QFQKDYUPXXKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3/c1-8-5-9(2)22-16(19-8)20-14(21-22)15(24)25-7-13(23)11-6-10(17)3-4-12(11)18/h3-6H,7H2,1-2H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2491421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).