methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate

C14H12FN5O3 — CID 95921234

IUPACmethyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cn1nc2nc(Nc3ccc(F)cc3)ccn2c1=O
InChIInChI=1S/C14H12FN5O3/c1-23-12(21)8-20-14(22)19-7-6-11(17-13(19)18-20)16-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyBOZQCOIRISWRRX-UHFFFAOYSA-N
MW317.28 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate

methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate (PubChem CID 95921234) has the molecular formula C14H12FN5O3 and a molecular weight of 317.28 g/mol. Its IUPAC name is methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
PubChem CID95921234
Molecular FormulaC14H12FN5O3
Molecular Weight317.28 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cn1nc2nc(Nc3ccc(F)cc3)ccn2c1=O
InChIInChI=1S/C14H12FN5O3/c1-23-12(21)8-20-14(22)19-7-6-11(17-13(19)18-20)16-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyBOZQCOIRISWRRX-UHFFFAOYSA-N
XLogP0.95
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate (CID 95921234) is methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate is COC(=O)Cn1nc2nc(Nc3ccc(F)cc3)ccn2c1=O.
What is the InChIKey of methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate?
The InChIKey is BOZQCOIRISWRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O3/c1-23-12(21)8-20-14(22)19-7-6-11(17-13(19)18-20)16-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17,18).
What are the key properties of methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate?
methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate has a molecular weight of 317.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate is sourced from PubChem (CID 95921234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).