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

C16H9N5O3S — CID 6125364

IUPAC(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccncc3)nn12
InChIInChI=1S/C16H9N5O3S/c22-15-13(9-10-1-3-12(4-2-10)21(23)24)25-16-18-14(19-20(15)16)11-5-7-17-8-6-11/h1-9H/b13-9-
InChIKeyVKJTVXDOIAVPIO-LCYFTJDESA-N
MW351.35 g/mol
LogP1.67
Rot. Bonds3

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

(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6125364) has the molecular formula C16H9N5O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6125364
Molecular FormulaC16H9N5O3S
Molecular Weight351.35 g/mol
Exact Mass351.04
IUPAC Name(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccncc3)nn12
InChIInChI=1S/C16H9N5O3S/c22-15-13(9-10-1-3-12(4-2-10)21(23)24)25-16-18-14(19-20(15)16)11-5-7-17-8-6-11/h1-9H/b13-9-
InChIKeyVKJTVXDOIAVPIO-LCYFTJDESA-N
XLogP1.67
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(5Z)-5-benzylidene-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 699996
(5E)-5-[(4-chlorophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 699999
(5Z)-2-phenyl-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126652
(5Z)-5-[(2-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527442
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 750691
(5Z)-2-(4-bromophenyl)-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126659
methyl 4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]benzoate
CID 6126836
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10521811
(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256212
(5Z)-2-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527445
2-[4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]acetamide
CID 6126468
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709815

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6125364) is (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccncc3)nn12.
What is the InChIKey of (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VKJTVXDOIAVPIO-LCYFTJDESA-N. The full InChI is InChI=1S/C16H9N5O3S/c22-15-13(9-10-1-3-12(4-2-10)21(23)24)25-16-18-14(19-20(15)16)11-5-7-17-8-6-11/h1-9H/b13-9-.
What are the key properties of (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 351.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6125364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).