4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one

C12H12N4O3S — CID 66965379

IUPAC4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
SMILESO=C1NN=C(c2ccc([N+](=O)[O-])cc2)N2CCSCC12
InChIInChI=1S/C12H12N4O3S/c17-12-10-7-20-6-5-15(10)11(13-14-12)8-1-3-9(4-2-8)16(18)19/h1-4,10H,5-7H2,(H,14,17)
InChIKeyHWGMVPAPVBESAL-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.80
Rot. Bonds2

About 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one

4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one (PubChem CID 66965379) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
PubChem CID66965379
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
SMILESO=C1NN=C(c2ccc([N+](=O)[O-])cc2)N2CCSCC12
InChIInChI=1S/C12H12N4O3S/c17-12-10-7-20-6-5-15(10)11(13-14-12)8-1-3-9(4-2-8)16(18)19/h1-4,10H,5-7H2,(H,14,17)
InChIKeyHWGMVPAPVBESAL-UHFFFAOYSA-N
XLogP0.80
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
The IUPAC name of 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one (CID 66965379) is 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one is O=C1NN=C(c2ccc([N+](=O)[O-])cc2)N2CCSCC12.
What is the InChIKey of 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
The InChIKey is HWGMVPAPVBESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-12-10-7-20-6-5-15(10)11(13-14-12)8-1-3-9(4-2-8)16(18)19/h1-4,10H,5-7H2,(H,14,17).
What are the key properties of 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one has a molecular weight of 292.32 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one is sourced from PubChem (CID 66965379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).