2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

C13H9F3N4O2S — CID 16654141

IUPAC2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N4O2S/c14-13(15,16)11-17-12(19-18-11)23-6-5-20-9(21)7-3-1-2-4-8(7)10(20)22/h1-4H,5-6H2,(H,17,18,19)
InChIKeyJFYPXVNKFPDTLK-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.21
Rot. Bonds4

About 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 16654141) has the molecular formula C13H9F3N4O2S and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID16654141
Molecular FormulaC13H9F3N4O2S
Molecular Weight342.30 g/mol
Exact Mass342.04
IUPAC Name2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N4O2S/c14-13(15,16)11-17-12(19-18-11)23-6-5-20-9(21)7-3-1-2-4-8(7)10(20)22/h1-4H,5-6H2,(H,17,18,19)
InChIKeyJFYPXVNKFPDTLK-UHFFFAOYSA-N
XLogP2.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 16654141) is 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is JFYPXVNKFPDTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S/c14-13(15,16)11-17-12(19-18-11)23-6-5-20-9(21)7-3-1-2-4-8(7)10(20)22/h1-4H,5-6H2,(H,17,18,19).
What are the key properties of 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 342.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 16654141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).