1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

C14H10N6O3S — CID 6414637

IUPAC1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESCc1no[n+]([O-])c1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C14H10N6O3S/c1-7-12(20(22)23-19-7)10(21)6-24-14-16-13-11(17-18-14)8-4-2-3-5-9(8)15-13/h2-5H,6H2,1H3,(H,15,16,18)
InChIKeyBRHNLIVYHWYPHM-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.41
Rot. Bonds4

About 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 6414637) has the molecular formula C14H10N6O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID6414637
Molecular FormulaC14H10N6O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESCc1no[n+]([O-])c1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C14H10N6O3S/c1-7-12(20(22)23-19-7)10(21)6-24-14-16-13-11(17-18-14)8-4-2-3-5-9(8)15-13/h2-5H,6H2,1H3,(H,15,16,18)
InChIKeyBRHNLIVYHWYPHM-UHFFFAOYSA-N
XLogP1.41
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 6414637) is 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is Cc1no[n+]([O-])c1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is BRHNLIVYHWYPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O3S/c1-7-12(20(22)23-19-7)10(21)6-24-14-16-13-11(17-18-14)8-4-2-3-5-9(8)15-13/h2-5H,6H2,1H3,(H,15,16,18).
What are the key properties of 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 342.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 6414637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).