5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C22H18FN7O2S — CID 95920721

IUPAC5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc4cc(C)nc(Nc5ccc(F)cc5)n4c3=O)n2)cc1
InChIInChI=1S/C22H18FN7O2S/c1-13-11-18-27-29(12-19-26-20(28-32-19)14-3-9-17(33-2)10-4-14)22(31)30(18)21(24-13)25-16-7-5-15(23)6-8-16/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyXMTPVUGXQLBNNV-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.90
Rot. Bonds6

About 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920721) has the molecular formula C22H18FN7O2S and a molecular weight of 463.50 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920721
Molecular FormulaC22H18FN7O2S
Molecular Weight463.50 g/mol
Exact Mass463.12
IUPAC Name5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc4cc(C)nc(Nc5ccc(F)cc5)n4c3=O)n2)cc1
InChIInChI=1S/C22H18FN7O2S/c1-13-11-18-27-29(12-19-26-20(28-32-19)14-3-9-17(33-2)10-4-14)22(31)30(18)21(24-13)25-16-7-5-15(23)6-8-16/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyXMTPVUGXQLBNNV-UHFFFAOYSA-N
XLogP3.90
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

7-methyl-5-(3-methylanilino)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920835
5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920724
5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920696
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 95917528
N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920712
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920684
7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921244
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
N-(4-methylphenyl)-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 46923419
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyltriazol-4-amine
CID 79542695

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920721) is 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CSc1ccc(-c2noc(Cn3nc4cc(C)nc(Nc5ccc(F)cc5)n4c3=O)n2)cc1.
What is the InChIKey of 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XMTPVUGXQLBNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2S/c1-13-11-18-27-29(12-19-26-20(28-32-19)14-3-9-17(33-2)10-4-14)22(31)30(18)21(24-13)25-16-7-5-15(23)6-8-16/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 463.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).