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

C11H7BrN4O2S — CID 79336179

IUPAC5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCn1cnnc1Sc1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C11H7BrN4O2S/c1-16-4-13-15-11(16)19-8-3-7-5(2-6(8)12)9(17)10(18)14-7/h2-4H,1H3,(H,14,17,18)
InChIKeyCMZGIWZDLGWXKU-UHFFFAOYSA-N
MW339.17 g/mol
LogP1.86
Rot. Bonds2

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

5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 79336179) has the molecular formula C11H7BrN4O2S and a molecular weight of 339.17 g/mol. Its IUPAC name is 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID79336179
Molecular FormulaC11H7BrN4O2S
Molecular Weight339.17 g/mol
Exact Mass337.95
IUPAC Name5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCn1cnnc1Sc1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C11H7BrN4O2S/c1-16-4-13-15-11(16)19-8-3-7-5(2-6(8)12)9(17)10(18)14-7/h2-4H,1H3,(H,14,17,18)
InChIKeyCMZGIWZDLGWXKU-UHFFFAOYSA-N
XLogP1.86
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 51.86
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione (CID 79336179) is 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is Cn1cnnc1Sc1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is CMZGIWZDLGWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O2S/c1-16-4-13-15-11(16)19-8-3-7-5(2-6(8)12)9(17)10(18)14-7/h2-4H,1H3,(H,14,17,18).
What are the key properties of 5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 339.17 g/mol, XLogP of 1.86, 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-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79336179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).