5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H19N5OS — CID 5146943

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C27H19N5OS/c1-18-10-8-9-15-22(18)25-28-27-32(30-25)26(33)23(34-27)16-20-17-31(21-13-6-3-7-14-21)29-24(20)19-11-4-2-5-12-19/h2-17H,1H3
InChIKeyZQQKVARSSGFUOX-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.53
Rot. Bonds4

About 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5146943) has the molecular formula C27H19N5OS and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5146943
Molecular FormulaC27H19N5OS
Molecular Weight461.55 g/mol
Exact Mass461.13
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2n1
InChIInChI=1S/C27H19N5OS/c1-18-10-8-9-15-22(18)25-28-27-32(30-25)26(33)23(34-27)16-20-17-31(21-13-6-3-7-14-21)29-24(20)19-11-4-2-5-12-19/h2-17H,1H3
InChIKeyZQQKVARSSGFUOX-UHFFFAOYSA-N
XLogP4.53
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4977173
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3721879
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502250
5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4504940
(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6295917
6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4504013
5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3580084
5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4504948
(5Z)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804868
(5E)-2-(4-tert-butylphenyl)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 92837504
(5Z)-2-(4-bromophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804815
(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6131145

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5146943) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2n1.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZQQKVARSSGFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5OS/c1-18-10-8-9-15-22(18)25-28-27-32(30-25)26(33)23(34-27)16-20-17-31(21-13-6-3-7-14-21)29-24(20)19-11-4-2-5-12-19/h2-17H,1H3.
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 461.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5146943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).