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

C29H23N5OS — CID 4504940

IUPAC5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cc(C)ccc4C)c(=O)n3n2)cc1
InChIInChI=1S/C29H23N5OS/c1-18-10-13-21(14-11-18)27-30-29-34(32-27)28(35)25(36-29)16-22-17-33(23-7-5-4-6-8-23)31-26(22)24-15-19(2)9-12-20(24)3/h4-17H,1-3H3
InChIKeyGGRUPKHPZMLUKK-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.14
Rot. Bonds4

About 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

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 (PubChem CID 4504940) has the molecular formula C29H23N5OS and a molecular weight of 489.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4504940
Molecular FormulaC29H23N5OS
Molecular Weight489.60 g/mol
Exact Mass489.16
IUPAC Name5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cc(C)ccc4C)c(=O)n3n2)cc1
InChIInChI=1S/C29H23N5OS/c1-18-10-13-21(14-11-18)27-30-29-34(32-27)28(35)25(36-29)16-22-17-33(23-7-5-4-6-8-23)31-26(22)24-15-19(2)9-12-20(24)3/h4-17H,1-3H3
InChIKeyGGRUPKHPZMLUKK-UHFFFAOYSA-N
XLogP5.14
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(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
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5146943
5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507578
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
2-(4-methoxyphenyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502510
(5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6535447
(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804901
2-(4-methylphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3707254
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cc(C)ccc4C)c(=O)n3n2)cc1.
What is the InChIKey of 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?
The InChIKey is GGRUPKHPZMLUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5OS/c1-18-10-13-21(14-11-18)27-30-29-34(32-27)28(35)25(36-29)16-22-17-33(23-7-5-4-6-8-23)31-26(22)24-15-19(2)9-12-20(24)3/h4-17H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 489.60 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4504940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).