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

C7H10N4O2S — CID 11063786

IUPAC6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(N=O)c1=O
InChIInChI=1S/C7H10N4O2S/c1-7(2,3)4-5(12)11(10-13)6(14)9-8-4/h1-3H3,(H,9,14)
InChIKeyKUMUZAINFYGGAF-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.13
Rot. Bonds1

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

6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 11063786) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID11063786
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(N=O)c1=O
InChIInChI=1S/C7H10N4O2S/c1-7(2,3)4-5(12)11(10-13)6(14)9-8-4/h1-3H3,(H,9,14)
InChIKeyKUMUZAINFYGGAF-UHFFFAOYSA-N
XLogP1.13
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.13
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 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 11063786) is 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)c1n[nH]c(=S)n(N=O)c1=O.
What is the InChIKey of 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is KUMUZAINFYGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-7(2,3)4-5(12)11(10-13)6(14)9-8-4/h1-3H3,(H,9,14).
What are the key properties of 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 214.25 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 11063786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).