5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H13N5OS3 — CID 3478215

IUPAC5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3cccs3)nn12
InChIInChI=1S/C22H13N5OS3/c28-21-18(31-22-23-20(25-27(21)22)17-9-5-11-30-17)12-14-13-26(15-6-2-1-3-7-15)24-19(14)16-8-4-10-29-16/h1-13H
InChIKeyKSAFYYKCQIHORP-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.34
Rot. Bonds4

About 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3478215) has the molecular formula C22H13N5OS3 and a molecular weight of 459.58 g/mol. Its IUPAC name is 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3478215
Molecular FormulaC22H13N5OS3
Molecular Weight459.58 g/mol
Exact Mass459.03
IUPAC Name5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3cccs3)nn12
InChIInChI=1S/C22H13N5OS3/c28-21-18(31-22-23-20(25-27(21)22)17-9-5-11-30-17)12-14-13-26(15-6-2-1-3-7-15)24-19(14)16-8-4-10-29-16/h1-13H
InChIKeyKSAFYYKCQIHORP-UHFFFAOYSA-N
XLogP4.34
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6370184
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
2-(2-methoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3832168
6-phenyl-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1304640
(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6108909
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533966
2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269155
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805002
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4688674
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-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5146943
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3478215) is 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3cccs3)nn12.
What is the InChIKey of 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is KSAFYYKCQIHORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5OS3/c28-21-18(31-22-23-20(25-27(21)22)17-9-5-11-30-17)12-14-13-26(15-6-2-1-3-7-15)24-19(14)16-8-4-10-29-16/h1-13H.
What are the key properties of 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 459.58 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3478215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).