3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one

C11H9N6OS+ — CID 59882641

IUPAC3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one
SMILES[H]/N=[N+]1\N=C2C(=O)c3cc(SC)ccc3C2=NC1/N=N/[H]
InChIInChI=1S/C11H9N6OS/c1-19-5-2-3-6-7(4-5)10(18)9-8(6)14-11(15-12)17(13)16-9/h2-4,11-13H,1H3/q+1/b15-12+,17-13-
InChIKeyAMMLDRJOMMWAQX-GXDIDPINSA-N
MW273.30 g/mol
LogP2.12
Rot. Bonds2

About 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one

3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one (PubChem CID 59882641) has the molecular formula C11H9N6OS+ and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one.

Molecular Properties

Compound Name3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one
PubChem CID59882641
Molecular FormulaC11H9N6OS+
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one
SMILES[H]/N=[N+]1\N=C2C(=O)c3cc(SC)ccc3C2=NC1/N=N/[H]
InChIInChI=1S/C11H9N6OS/c1-19-5-2-3-6-7(4-5)10(18)9-8(6)14-11(15-12)17(13)16-9/h2-4,11-13H,1H3/q+1/b15-12+,17-13-
InChIKeyAMMLDRJOMMWAQX-GXDIDPINSA-N
XLogP2.12
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one?
The IUPAC name of 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one (CID 59882641) is 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one.
What is the SMILES notation for 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one?
The canonical SMILES for 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one is [H]/N=[N+]1\N=C2C(=O)c3cc(SC)ccc3C2=NC1/N=N/[H].
What is the InChIKey of 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one?
The InChIKey is AMMLDRJOMMWAQX-GXDIDPINSA-N. The full InChI is InChI=1S/C11H9N6OS/c1-19-5-2-3-6-7(4-5)10(18)9-8(6)14-11(15-12)17(13)16-9/h2-4,11-13H,1H3/q+1/b15-12+,17-13-.
What are the key properties of 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one?
3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one has a molecular weight of 273.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazenyl-2-imino-7-methylsulfanyl-3H-indeno[1,2-e][1,2,4]triazin-2-ium-9-one is sourced from PubChem (CID 59882641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).