(8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one

C11H10N4O3S — CID 66966655

IUPAC(8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one
SMILESO=C1NN=C(c2cccc([N+](=O)[O-])c2)N2CSC[C@@H]12
InChIInChI=1S/C11H10N4O3S/c16-11-9-5-19-6-14(9)10(12-13-11)7-2-1-3-8(4-7)15(17)18/h1-4,9H,5-6H2,(H,13,16)/t9-/m0/s1
InChIKeyDTEZDEOSXIIQLV-VIFPVBQESA-N
MW278.29 g/mol
LogP0.76
Rot. Bonds2

About (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one

(8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one (PubChem CID 66966655) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name(8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one
PubChem CID66966655
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name(8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one
SMILESO=C1NN=C(c2cccc([N+](=O)[O-])c2)N2CSC[C@@H]12
InChIInChI=1S/C11H10N4O3S/c16-11-9-5-19-6-14(9)10(12-13-11)7-2-1-3-8(4-7)15(17)18/h1-4,9H,5-6H2,(H,13,16)/t9-/m0/s1
InChIKeyDTEZDEOSXIIQLV-VIFPVBQESA-N
XLogP0.76
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.76
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 (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one?
The IUPAC name of (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one (CID 66966655) is (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one.
What is the SMILES notation for (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one?
The canonical SMILES for (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one is O=C1NN=C(c2cccc([N+](=O)[O-])c2)N2CSC[C@@H]12.
What is the InChIKey of (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one?
The InChIKey is DTEZDEOSXIIQLV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-11-9-5-19-6-14(9)10(12-13-11)7-2-1-3-8(4-7)15(17)18/h1-4,9H,5-6H2,(H,13,16)/t9-/m0/s1.
What are the key properties of (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one?
(8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one has a molecular weight of 278.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4-(3-nitrophenyl)-2,6,8,8a-tetrahydro-[1,3]thiazolo[3,4-d][1,2,4]triazin-1-one is sourced from PubChem (CID 66966655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).