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

C16H13FN4O3 — CID 7862895

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C16H13FN4O3/c1-9-7-10(2)21-16(18-9)19-14(20-21)15(23)24-8-13(22)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyGTPQDUKIEGZDSF-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.92
Rot. Bonds4

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

[2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7862895) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7862895
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C16H13FN4O3/c1-9-7-10(2)21-16(18-9)19-14(20-21)15(23)24-8-13(22)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyGTPQDUKIEGZDSF-UHFFFAOYSA-N
XLogP1.92
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7862895) is [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)nc2n1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is GTPQDUKIEGZDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-9-7-10(2)21-16(18-9)19-14(20-21)15(23)24-8-13(22)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7862895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).