8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C7H9N5OS — CID 82554975

IUPAC8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCCn1c(=O)c(C)nn2c(=S)[nH]nc12
InChIInChI=1S/C7H9N5OS/c1-3-11-5(13)4(2)10-12-6(11)8-9-7(12)14/h3H2,1-2H3,(H,9,14)
InChIKeyWHJYSDZKCMSZBN-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.28
Rot. Bonds1

About 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 82554975) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID82554975
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC Name8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCCn1c(=O)c(C)nn2c(=S)[nH]nc12
InChIInChI=1S/C7H9N5OS/c1-3-11-5(13)4(2)10-12-6(11)8-9-7(12)14/h3H2,1-2H3,(H,9,14)
InChIKeyWHJYSDZKCMSZBN-UHFFFAOYSA-N
XLogP0.28
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 82554975) is 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CCn1c(=O)c(C)nn2c(=S)[nH]nc12.
What is the InChIKey of 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is WHJYSDZKCMSZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c1-3-11-5(13)4(2)10-12-6(11)8-9-7(12)14/h3H2,1-2H3,(H,9,14).
What are the key properties of 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 211.25 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 82554975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).