3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one

C14H10N3O2S+ — CID 16680752

IUPAC3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one
SMILESO=C(c1ccccc1)n1c(=S)[nH][n+]2ccccc2c1=O
InChIInChI=1S/C14H9N3O2S/c18-12(10-6-2-1-3-7-10)17-13(19)11-8-4-5-9-16(11)15-14(17)20/h1-9H/p+1
InChIKeyRFAMWNKCWPEQNH-UHFFFAOYSA-O
MW284.32 g/mol
LogP1.33
Rot. Bonds1

About 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one

3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one (PubChem CID 16680752) has the molecular formula C14H10N3O2S+ and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one.

Molecular Properties

Compound Name3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one
PubChem CID16680752
Molecular FormulaC14H10N3O2S+
Molecular Weight284.32 g/mol
Exact Mass284.05
IUPAC Name3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one
SMILESO=C(c1ccccc1)n1c(=S)[nH][n+]2ccccc2c1=O
InChIInChI=1S/C14H9N3O2S/c18-12(10-6-2-1-3-7-10)17-13(19)11-8-4-5-9-16(11)15-14(17)20/h1-9H/p+1
InChIKeyRFAMWNKCWPEQNH-UHFFFAOYSA-O
XLogP1.33
TPSA58.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one?
The IUPAC name of 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one (CID 16680752) is 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one.
What is the SMILES notation for 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one?
The canonical SMILES for 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one is O=C(c1ccccc1)n1c(=S)[nH][n+]2ccccc2c1=O.
What is the InChIKey of 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one?
The InChIKey is RFAMWNKCWPEQNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9N3O2S/c18-12(10-6-2-1-3-7-10)17-13(19)11-8-4-5-9-16(11)15-14(17)20/h1-9H/p+1.
What are the key properties of 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one?
3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one has a molecular weight of 284.32 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-sulfanylidene-1H-pyrido[2,1-f][1,2,4]triazin-9-ium-4-one is sourced from PubChem (CID 16680752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).