2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one

C11H8N6OS — CID 23558970

IUPAC2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one
SMILES[H]/N=N/n1nc2c(n/c1=N\[H])C(=O)c1cc(SC)ccc1-2
InChIInChI=1S/C11H8N6OS/c1-19-5-2-3-6-7(4-5)10(18)9-8(6)15-17(16-13)11(12)14-9/h2-4,12-13H,1H3/b12-11+,16-13+
InChIKeyAYLGGRYDCHLRDZ-VUWKKMCJSA-N
MW272.29 g/mol
LogP1.48
Rot. Bonds2

About 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one

2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one (PubChem CID 23558970) has the molecular formula C11H8N6OS and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one.

Molecular Properties

Compound Name2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one
PubChem CID23558970
Molecular FormulaC11H8N6OS
Molecular Weight272.29 g/mol
Exact Mass272.05
IUPAC Name2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one
SMILES[H]/N=N/n1nc2c(n/c1=N\[H])C(=O)c1cc(SC)ccc1-2
InChIInChI=1S/C11H8N6OS/c1-19-5-2-3-6-7(4-5)10(18)9-8(6)15-17(16-13)11(12)14-9/h2-4,12-13H,1H3/b12-11+,16-13+
InChIKeyAYLGGRYDCHLRDZ-VUWKKMCJSA-N
XLogP1.48
TPSA107.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one?
The IUPAC name of 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one (CID 23558970) is 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one.
What is the SMILES notation for 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one?
The canonical SMILES for 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one is [H]/N=N/n1nc2c(n/c1=N\[H])C(=O)c1cc(SC)ccc1-2.
What is the InChIKey of 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one?
The InChIKey is AYLGGRYDCHLRDZ-VUWKKMCJSA-N. The full InChI is InChI=1S/C11H8N6OS/c1-19-5-2-3-6-7(4-5)10(18)9-8(6)15-17(16-13)11(12)14-9/h2-4,12-13H,1H3/b12-11+,16-13+.
What are the key properties of 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one?
2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one has a molecular weight of 272.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-3-imino-7-methylsulfanylindeno[2,1-e][1,2,4]triazin-5-one is sourced from PubChem (CID 23558970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).