5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H14FN5O — CID 94674176

IUPAC5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C18H14FN5O/c1-11-4-2-5-12(8-11)15-10-16-22-23-18(25)24(16)17(21-15)20-14-7-3-6-13(19)9-14/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyBPAFZBIZGVOFIV-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.28
Rot. Bonds3

About 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674176) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674176
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C18H14FN5O/c1-11-4-2-5-12(8-11)15-10-16-22-23-18(25)24(16)17(21-15)20-14-7-3-6-13(19)9-14/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyBPAFZBIZGVOFIV-UHFFFAOYSA-N
XLogP3.28
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-fluoro-2-methylanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674183
5-[(4-fluorophenyl)methylamino]-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674182
5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674152
5-(4-chloro-3-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674160
5-(3-chloro-4-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674226
5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674166
5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076789
2-(4-fluoro-2-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741229
N-(3-fluorophenyl)-2,6-diphenylpyrimidin-4-amine
CID 827706
7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281794
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741236

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674176) is 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cccc(F)c3)n2)c1.
What is the InChIKey of 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BPAFZBIZGVOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-11-4-2-5-12(8-11)15-10-16-22-23-18(25)24(16)17(21-15)20-14-7-3-6-13(19)9-14/h2-10H,1H3,(H,20,21)(H,23,25).
What are the key properties of 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 335.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).