2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one

C16H8F3N3O — CID 54160776

IUPAC2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one
SMILESO=C1c2ccc(C(F)(F)F)cc2-c2nc(-c3ccccc3)nn21
InChIInChI=1S/C16H8F3N3O/c17-16(18,19)10-6-7-11-12(8-10)14-20-13(21-22(14)15(11)23)9-4-2-1-3-5-9/h1-8H
InChIKeyOOFUKJPBIMVXCR-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.63
Rot. Bonds1

About 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one

2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one (PubChem CID 54160776) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one.

Molecular Properties

Compound Name2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one
PubChem CID54160776
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one
SMILESO=C1c2ccc(C(F)(F)F)cc2-c2nc(-c3ccccc3)nn21
InChIInChI=1S/C16H8F3N3O/c17-16(18,19)10-6-7-11-12(8-10)14-20-13(21-22(14)15(11)23)9-4-2-1-3-5-9/h1-8H
InChIKeyOOFUKJPBIMVXCR-UHFFFAOYSA-N
XLogP3.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-5-(3-(trifluoromethyl)benzyl)-[1,2,4]triazolo[3,4-a]phthalazin-6(5h)-one
CID 129882738
5H-[1,2,4]Triazolo[5,1-a]isoindol-5-one, 2-phenyl-
CID 12287836
2-(4-Fluorophenyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one
CID 54409839
2-[3-(Trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
CID 67840122
2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537694
6-[4-Fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 176074647
4-Fluoro-6-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydroisoindol-1-one
CID 178960061
6-[4,5-Difluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydroisoindol-1-one
CID 178960175
6-[2,4-Difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydroisoindol-1-one
CID 178960176
2-[5-(4-Methylphenyl)-4h-1,2,4-triazol-3-yl]-1h-isoindole-1,3(2h)-dione
CID 155919969
[5-(4-Tert-butylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42727733
[3-(2-Ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42729927

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The IUPAC name of 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one (CID 54160776) is 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one.
What is the SMILES notation for 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The canonical SMILES for 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one is O=C1c2ccc(C(F)(F)F)cc2-c2nc(-c3ccccc3)nn21.
What is the InChIKey of 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The InChIKey is OOFUKJPBIMVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c17-16(18,19)10-6-7-11-12(8-10)14-20-13(21-22(14)15(11)23)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one?
2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one has a molecular weight of 315.25 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one is sourced from PubChem (CID 54160776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).