2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one

C16H8F3N3O — CID 67840122

IUPAC2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
SMILESO=C1c2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)nn21
InChIInChI=1S/C16H8F3N3O/c17-16(18,19)10-5-3-4-9(8-10)13-20-14-11-6-1-2-7-12(11)15(23)22(14)21-13/h1-8H
InChIKeyHIXOLZIVKUSBBK-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.63
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one

2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one (PubChem CID 67840122) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
PubChem CID67840122
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
SMILESO=C1c2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)nn21
InChIInChI=1S/C16H8F3N3O/c17-16(18,19)10-5-3-4-9(8-10)13-20-14-11-6-1-2-7-12(11)15(23)22(14)21-13/h1-8H
InChIKeyHIXOLZIVKUSBBK-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one (CID 67840122) is 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one is O=C1c2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)nn21.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The InChIKey is HIXOLZIVKUSBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c17-16(18,19)10-5-3-4-9(8-10)13-20-14-11-6-1-2-7-12(11)15(23)22(14)21-13/h1-8H.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
2-[3-(trifluoromethyl)phenyl]-[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-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one is sourced from PubChem (CID 67840122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).