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

C18H13FN4O2S — CID 4826694

IUPAC2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C18H13FN4O2S/c19-14-8-4-3-7-13(14)15-20-18(22-21-15)26-10-9-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-8H,9-10H2,(H,20,21,22)
InChIKeyGAWUBDHYPOUEOD-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.00
Rot. Bonds5

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

2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 4826694) has the molecular formula C18H13FN4O2S and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID4826694
Molecular FormulaC18H13FN4O2S
Molecular Weight368.39 g/mol
Exact Mass368.07
IUPAC Name2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C18H13FN4O2S/c19-14-8-4-3-7-13(14)15-20-18(22-21-15)26-10-9-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-8H,9-10H2,(H,20,21,22)
InChIKeyGAWUBDHYPOUEOD-UHFFFAOYSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1237189
2-(2-((5-amino-4H-1,2,4-triazol-3-yl)thio)ethyl)isoindoline-1,3-dione
CID 735118
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 7877353
N'-[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 24687085
2-(3-Benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573848
2-(3-Methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573913
2-(3-Ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573918
2-(3-Benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 4826694) is 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is GAWUBDHYPOUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2S/c19-14-8-4-3-7-13(14)15-20-18(22-21-15)26-10-9-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-8H,9-10H2,(H,20,21,22).
What are the key properties of 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 368.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4826694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).