(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C11H6N4O3S — CID 6125358

IUPAC(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2ncnn12
InChIInChI=1S/C11H6N4O3S/c16-10-9(19-11-12-6-13-14(10)11)5-7-1-3-8(4-2-7)15(17)18/h1-6H/b9-5-
InChIKeyADRUKJLCQRXPHJ-UITAMQMPSA-N
MW274.26 g/mol
LogP0.61
Rot. Bonds2

About (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6125358) has the molecular formula C11H6N4O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6125358
Molecular FormulaC11H6N4O3S
Molecular Weight274.26 g/mol
Exact Mass274.02
IUPAC Name(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2ncnn12
InChIInChI=1S/C11H6N4O3S/c16-10-9(19-11-12-6-13-14(10)11)5-7-1-3-8(4-2-7)15(17)18/h1-6H/b9-5-
InChIKeyADRUKJLCQRXPHJ-UITAMQMPSA-N
XLogP0.61
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6125358) is (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2ncnn12.
What is the InChIKey of (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ADRUKJLCQRXPHJ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H6N4O3S/c16-10-9(19-11-12-6-13-14(10)11)5-7-1-3-8(4-2-7)15(17)18/h1-6H/b9-5-.
What are the key properties of (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 274.26 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6125358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).