4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C9H6N4O2S — CID 11345331

IUPAC4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=Nn1c(=S)[nH]nc(-c2ccccc2)c1=O
InChIInChI=1S/C9H6N4O2S/c14-8-7(6-4-2-1-3-5-6)10-11-9(16)13(8)12-15/h1-5H,(H,11,16)
InChIKeyIYILIMWLFKVXDF-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.50
Rot. Bonds2

About 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 11345331) has the molecular formula C9H6N4O2S and a molecular weight of 234.24 g/mol. Its IUPAC name is 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID11345331
Molecular FormulaC9H6N4O2S
Molecular Weight234.24 g/mol
Exact Mass234.02
IUPAC Name4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=Nn1c(=S)[nH]nc(-c2ccccc2)c1=O
InChIInChI=1S/C9H6N4O2S/c14-8-7(6-4-2-1-3-5-6)10-11-9(16)13(8)12-15/h1-5H,(H,11,16)
InChIKeyIYILIMWLFKVXDF-UHFFFAOYSA-N
XLogP1.50
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 11345331) is 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=Nn1c(=S)[nH]nc(-c2ccccc2)c1=O.
What is the InChIKey of 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is IYILIMWLFKVXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2S/c14-8-7(6-4-2-1-3-5-6)10-11-9(16)13(8)12-15/h1-5H,(H,11,16).
What are the key properties of 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 234.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 11345331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).