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

C17H11F2N5O — CID 94674152

IUPAC5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(-c3ccccc3)nc(Nc3cc(F)cc(F)c3)n12
InChIInChI=1S/C17H11F2N5O/c18-11-6-12(19)8-13(7-11)20-16-21-14(10-4-2-1-3-5-10)9-15-22-23-17(25)24(15)16/h1-9H,(H,20,21)(H,23,25)
InChIKeyLSYFZMHXFVZNQQ-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.11
Rot. Bonds3

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

5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674152) has the molecular formula C17H11F2N5O and a molecular weight of 339.31 g/mol. Its IUPAC name is 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674152
Molecular FormulaC17H11F2N5O
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(-c3ccccc3)nc(Nc3cc(F)cc(F)c3)n12
InChIInChI=1S/C17H11F2N5O/c18-11-6-12(19)8-13(7-11)20-16-21-14(10-4-2-1-3-5-10)9-15-22-23-17(25)24(15)16/h1-9H,(H,20,21)(H,23,25)
InChIKeyLSYFZMHXFVZNQQ-UHFFFAOYSA-N
XLogP3.11
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluoroanilino)-7-(3-methylphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674176
5-(3-fluoro-4-methoxyanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674166
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-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076789
5-phenyl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076766
5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674765
7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281794
7-(2-aminophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281427
5-methyl-7-(1-phenylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282971

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674152) is 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(-c3ccccc3)nc(Nc3cc(F)cc(F)c3)n12.
What is the InChIKey of 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LSYFZMHXFVZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O/c18-11-6-12(19)8-13(7-11)20-16-21-14(10-4-2-1-3-5-10)9-15-22-23-17(25)24(15)16/h1-9H,(H,20,21)(H,23,25).
What are the key properties of 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 339.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).