[2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H20FN5O3S — CID 4797588

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(C)n2n1
InChIInChI=1S/C19H20FN5O3S/c1-11-15(12(2)25-18(21-11)23-19(24-25)29-3)8-9-17(27)28-10-16(26)22-14-6-4-13(20)5-7-14/h4-7H,8-10H2,1-3H3,(H,22,26)
InChIKeyJLJCEGHCBBYMBE-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.72
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 4797588) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID4797588
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(C)n2n1
InChIInChI=1S/C19H20FN5O3S/c1-11-15(12(2)25-18(21-11)23-19(24-25)29-3)8-9-17(27)28-10-16(26)22-14-6-4-13(20)5-7-14/h4-7H,8-10H2,1-3H3,(H,22,26)
InChIKeyJLJCEGHCBBYMBE-UHFFFAOYSA-N
XLogP2.72
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 4797588) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CSc1nc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(C)n2n1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is JLJCEGHCBBYMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-11-15(12(2)25-18(21-11)23-19(24-25)29-3)8-9-17(27)28-10-16(26)22-14-6-4-13(20)5-7-14/h4-7H,8-10H2,1-3H3,(H,22,26).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 417.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 4797588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).