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

C12H9BrN4O2S — CID 79336112

IUPAC5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n1C
InChIInChI=1S/C12H9BrN4O2S/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)
InChIKeyUFIGXPMSNRAUHM-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.17
Rot. Bonds2

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

5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 79336112) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID79336112
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n1C
InChIInChI=1S/C12H9BrN4O2S/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)
InChIKeyUFIGXPMSNRAUHM-UHFFFAOYSA-N
XLogP2.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.17
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 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (CID 79336112) is 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is Cc1nnc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n1C.
What is the InChIKey of 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is UFIGXPMSNRAUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/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 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 353.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79336112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).