2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C19H12N6O4S — CID 4709724

IUPAC2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1occc1-c1nc2sc(=Cc3cn[nH]c3-c3cccc([N+](=O)[O-])c3)c(=O)n2n1
InChIInChI=1S/C19H12N6O4S/c1-10-14(5-6-29-10)17-21-19-24(23-17)18(26)15(30-19)8-12-9-20-22-16(12)11-3-2-4-13(7-11)25(27)28/h2-9H,1H3,(H,20,22)
InChIKeyVWGHHVVRPKZSQX-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.57
Rot. Bonds4

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

2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4709724) has the molecular formula C19H12N6O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4709724
Molecular FormulaC19H12N6O4S
Molecular Weight420.41 g/mol
Exact Mass420.06
IUPAC Name2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1occc1-c1nc2sc(=Cc3cn[nH]c3-c3cccc([N+](=O)[O-])c3)c(=O)n2n1
InChIInChI=1S/C19H12N6O4S/c1-10-14(5-6-29-10)17-21-19-24(23-17)18(26)15(30-19)8-12-9-20-22-16(12)11-3-2-4-13(7-11)25(27)28/h2-9H,1H3,(H,20,22)
InChIKeyVWGHHVVRPKZSQX-UHFFFAOYSA-N
XLogP2.57
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709823
(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6196365
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1319655
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10521811
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124554
(5Z)-2-(furan-2-yl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143467
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124556
2-(4-methoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3502120
2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3319606
(5Z)-2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423923
(5Z)-2-(4-bromophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527358
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527056

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4709724) is 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1occc1-c1nc2sc(=Cc3cn[nH]c3-c3cccc([N+](=O)[O-])c3)c(=O)n2n1.
What is the InChIKey of 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VWGHHVVRPKZSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O4S/c1-10-14(5-6-29-10)17-21-19-24(23-17)18(26)15(30-19)8-12-9-20-22-16(12)11-3-2-4-13(7-11)25(27)28/h2-9H,1H3,(H,20,22).
What are the key properties of 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 420.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4709724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).