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

C12H9FN4O3S — CID 80747226

IUPAC6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
SMILESCCn1c(Sc2cc3c(cc2F)C(=O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C12H9FN4O3S/c1-2-17-11(20)15-16-12(17)21-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4H,2H2,1H3,(H,15,20)(H,14,18,19)
InChIKeyOBZAYVKQHJPDPG-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.02
Rot. Bonds3

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

6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione (PubChem CID 80747226) has the molecular formula C12H9FN4O3S and a molecular weight of 308.29 g/mol. Its IUPAC name is 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
PubChem CID80747226
Molecular FormulaC12H9FN4O3S
Molecular Weight308.29 g/mol
Exact Mass308.04
IUPAC Name6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
SMILESCCn1c(Sc2cc3c(cc2F)C(=O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C12H9FN4O3S/c1-2-17-11(20)15-16-12(17)21-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4H,2H2,1H3,(H,15,20)(H,14,18,19)
InChIKeyOBZAYVKQHJPDPG-UHFFFAOYSA-N
XLogP1.02
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
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-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione (CID 80747226) is 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione is CCn1c(Sc2cc3c(cc2F)C(=O)C(=O)N3)n[nH]c1=O.
What is the InChIKey of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
The InChIKey is OBZAYVKQHJPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O3S/c1-2-17-11(20)15-16-12(17)21-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4H,2H2,1H3,(H,15,20)(H,14,18,19).
What are the key properties of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione?
6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione has a molecular weight of 308.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80747226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).