2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione

C13H9F3N4O4S — CID 122395379

IUPAC2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cc(S(=O)(=O)C(F)(F)F)nn1
InChIInChI=1S/C13H9F3N4O4S/c14-13(15,16)25(23,24)10-7-19(18-17-10)5-6-20-11(21)8-3-1-2-4-9(8)12(20)22/h1-4,7H,5-6H2
InChIKeyMSUFQJFKHNUDMT-UHFFFAOYSA-N
MW374.30 g/mol
LogP0.87
Rot. Bonds4

About 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 122395379) has the molecular formula C13H9F3N4O4S and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione
PubChem CID122395379
Molecular FormulaC13H9F3N4O4S
Molecular Weight374.30 g/mol
Exact Mass374.03
IUPAC Name2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cc(S(=O)(=O)C(F)(F)F)nn1
InChIInChI=1S/C13H9F3N4O4S/c14-13(15,16)25(23,24)10-7-19(18-17-10)5-6-20-11(21)8-3-1-2-4-9(8)12(20)22/h1-4,7H,5-6H2
InChIKeyMSUFQJFKHNUDMT-UHFFFAOYSA-N
XLogP0.87
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-(trifluoromethyl)tetrazol-2-yl]ethyl]isoindole-1,3-dione
CID 69059575
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate
CID 14963590
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 3609796
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
CID 167749505
1-[3-(chloromethyl)phenyl]-3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-4-yl]methyl]urea
CID 71615476
2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
CID 175209910
[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate
CID 175863865
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione (CID 122395379) is 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1cc(S(=O)(=O)C(F)(F)F)nn1.
What is the InChIKey of 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is MSUFQJFKHNUDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4S/c14-13(15,16)25(23,24)10-7-19(18-17-10)5-6-20-11(21)8-3-1-2-4-9(8)12(20)22/h1-4,7H,5-6H2.
What are the key properties of 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 374.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122395379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).