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

C15H10F2N4O3 — CID 2568173

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nn12
InChIInChI=1S/C15H10F2N4O3/c1-8-4-5-18-15-19-13(20-21(8)15)14(23)24-7-12(22)10-6-9(16)2-3-11(10)17/h2-6H,7H2,1H3
InChIKeyYHYLNUSNBKKQAD-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.75
Rot. Bonds4

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

[2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2568173) has the molecular formula C15H10F2N4O3 and a molecular weight of 332.27 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2568173
Molecular FormulaC15H10F2N4O3
Molecular Weight332.27 g/mol
Exact Mass332.07
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nn12
InChIInChI=1S/C15H10F2N4O3/c1-8-4-5-18-15-19-13(20-21(8)15)14(23)24-7-12(22)10-6-9(16)2-3-11(10)17/h2-6H,7H2,1H3
InChIKeyYHYLNUSNBKKQAD-UHFFFAOYSA-N
XLogP1.75
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.75
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] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2568173) is [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)c3cc(F)ccc3F)nn12.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YHYLNUSNBKKQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O3/c1-8-4-5-18-15-19-13(20-21(8)15)14(23)24-7-12(22)10-6-9(16)2-3-11(10)17/h2-6H,7H2,1H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 332.27 g/mol, XLogP of 1.75, 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] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2568173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).