(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

C30H24FN5OS — CID 92837504

IUPAC(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
SMILESCC(C)(C)c1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C30H24FN5OS/c1-30(2,3)22-13-9-20(10-14-22)27-32-29-36(34-27)28(37)25(38-29)17-21-18-35(24-7-5-4-6-8-24)33-26(21)19-11-15-23(31)16-12-19/h4-18H,1-3H3/b25-17+
InChIKeyBANGKKGCHUBUAC-KOEQRZSOSA-N
MW521.62 g/mol
LogP5.66
Rot. Bonds4

About (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

(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 (PubChem CID 92837504) has the molecular formula C30H24FN5OS and a molecular weight of 521.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92837504
Molecular FormulaC30H24FN5OS
Molecular Weight521.62 g/mol
Exact Mass521.17
IUPAC Name(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
SMILESCC(C)(C)c1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C30H24FN5OS/c1-30(2,3)22-13-9-20(10-14-22)27-32-29-36(34-27)28(37)25(38-29)17-21-18-35(24-7-5-4-6-8-24)33-26(21)19-11-15-23(31)16-12-19/h4-18H,1-3H3/b25-17+
InChIKeyBANGKKGCHUBUAC-KOEQRZSOSA-N
XLogP5.66
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
2-(4-tert-butylphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502947
(5Z)-2-(4-tert-butylphenyl)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6132363
(5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804958
(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318552
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
(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
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3721879
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
2-(4-methoxyphenyl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3604510
5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4176455

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(=O)n3n2)cc1.
What is the InChIKey of (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?
The InChIKey is BANGKKGCHUBUAC-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H24FN5OS/c1-30(2,3)22-13-9-20(10-14-22)27-32-29-36(34-27)28(37)25(38-29)17-21-18-35(24-7-5-4-6-8-24)33-26(21)19-11-15-23(31)16-12-19/h4-18H,1-3H3/b25-17+.
What are the key properties of (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?
(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 has a molecular weight of 521.62 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92837504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).