5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione

C10H5BrN4O2S — CID 79336869

IUPAC5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncn[nH]3)c(Br)cc2C1=O
InChIInChI=1S/C10H5BrN4O2S/c11-5-1-4-6(14-9(17)8(4)16)2-7(5)18-10-12-3-13-15-10/h1-3H,(H,12,13,15)(H,14,16,17)
InChIKeyXZPCVIIQHILROH-UHFFFAOYSA-N
MW325.15 g/mol
LogP1.85
Rot. Bonds2

About 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione

5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione (PubChem CID 79336869) has the molecular formula C10H5BrN4O2S and a molecular weight of 325.15 g/mol. Its IUPAC name is 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione
PubChem CID79336869
Molecular FormulaC10H5BrN4O2S
Molecular Weight325.15 g/mol
Exact Mass323.93
IUPAC Name5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3ncn[nH]3)c(Br)cc2C1=O
InChIInChI=1S/C10H5BrN4O2S/c11-5-1-4-6(14-9(17)8(4)16)2-7(5)18-10-12-3-13-15-10/h1-3H,(H,12,13,15)(H,14,16,17)
InChIKeyXZPCVIIQHILROH-UHFFFAOYSA-N
XLogP1.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione (CID 79336869) is 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione is O=C1Nc2cc(Sc3ncn[nH]3)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione?
The InChIKey is XZPCVIIQHILROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN4O2S/c11-5-1-4-6(14-9(17)8(4)16)2-7(5)18-10-12-3-13-15-10/h1-3H,(H,12,13,15)(H,14,16,17).
What are the key properties of 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione?
5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione has a molecular weight of 325.15 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-indole-2,3-dione is sourced from PubChem (CID 79336869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).