6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione

C12H9FN4O2S — CID 80757955

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
SMILESCc1nnc(Sc2cc3c(cc2F)C(=O)C(=O)N3)n1C
InChIInChI=1S/C12H9FN4O2S/c1-5-15-16-12(17(5)2)20-9-4-8-6(3-7(9)13)10(18)11(19)14-8/h3-4H,1-2H3,(H,14,18,19)
InChIKeyHWPWQTSMCFEZNK-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.55
Rot. Bonds2

About 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione (PubChem CID 80757955) has the molecular formula C12H9FN4O2S and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
PubChem CID80757955
Molecular FormulaC12H9FN4O2S
Molecular Weight292.30 g/mol
Exact Mass292.04
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
SMILESCc1nnc(Sc2cc3c(cc2F)C(=O)C(=O)N3)n1C
InChIInChI=1S/C12H9FN4O2S/c1-5-15-16-12(17(5)2)20-9-4-8-6(3-7(9)13)10(18)11(19)14-8/h3-4H,1-2H3,(H,14,18,19)
InChIKeyHWPWQTSMCFEZNK-UHFFFAOYSA-N
XLogP1.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione (CID 80757955) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione is Cc1nnc(Sc2cc3c(cc2F)C(=O)C(=O)N3)n1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The InChIKey is HWPWQTSMCFEZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2S/c1-5-15-16-12(17(5)2)20-9-4-8-6(3-7(9)13)10(18)11(19)14-8/h3-4H,1-2H3,(H,14,18,19).
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione has a molecular weight of 292.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80757955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).