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

C11H7FN4O3S — CID 80758922

IUPAC5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCn1c(Sc2cc3c(cc2F)C(=O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C11H7FN4O3S/c1-16-10(19)14-15-11(16)20-7-3-6-4(2-5(7)12)8(17)9(18)13-6/h2-3H,1H3,(H,14,19)(H,13,17,18)
InChIKeyFTYYVTJNICJHON-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.53
Rot. Bonds2

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

5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 80758922) has the molecular formula C11H7FN4O3S and a molecular weight of 294.27 g/mol. Its IUPAC name is 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID80758922
Molecular FormulaC11H7FN4O3S
Molecular Weight294.27 g/mol
Exact Mass294.02
IUPAC Name5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCn1c(Sc2cc3c(cc2F)C(=O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C11H7FN4O3S/c1-16-10(19)14-15-11(16)20-7-3-6-4(2-5(7)12)8(17)9(18)13-6/h2-3H,1H3,(H,14,19)(H,13,17,18)
InChIKeyFTYYVTJNICJHON-UHFFFAOYSA-N
XLogP0.53
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione with MolForge

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Related Compounds

6-(3,4-dimethylphenyl)sulfanyl-5-fluoro-1H-indole-2,3-dione
CID 80746940
3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128709
5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 79341836
3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066456
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63808448
6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
CID 80746862
5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 79344854
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022
4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114907618

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (CID 80758922) is 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is Cn1c(Sc2cc3c(cc2F)C(=O)C(=O)N3)n[nH]c1=O.
What is the InChIKey of 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is FTYYVTJNICJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O3S/c1-16-10(19)14-15-11(16)20-7-3-6-4(2-5(7)12)8(17)9(18)13-6/h2-3H,1H3,(H,14,19)(H,13,17,18).
What are the key properties of 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 294.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 80758922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).