3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C21H19BrN4OS — CID 3247639

IUPAC3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCN(CC)c1ccc(C=c2sc3nnc(-c4ccc(Br)cc4)n3c2=O)cc1
InChIInChI=1S/C21H19BrN4OS/c1-3-25(4-2)17-11-5-14(6-12-17)13-18-20(27)26-19(23-24-21(26)28-18)15-7-9-16(22)10-8-15/h5-13H,3-4H2,1-2H3
InChIKeyFHRYRQMLFKPUNG-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.97
Rot. Bonds5

About 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 3247639) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID3247639
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC Name3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCN(CC)c1ccc(C=c2sc3nnc(-c4ccc(Br)cc4)n3c2=O)cc1
InChIInChI=1S/C21H19BrN4OS/c1-3-25(4-2)17-11-5-14(6-12-17)13-18-20(27)26-19(23-24-21(26)28-18)15-7-9-16(22)10-8-15/h5-13H,3-4H2,1-2H3
InChIKeyFHRYRQMLFKPUNG-UHFFFAOYSA-N
XLogP3.97
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 2936930
(6E)-3-(4-chlorophenyl)-6-[(4-methylphenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 2007006
3-(4-bromophenyl)-6-[(5-methylfuran-2-yl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3437626
3-(4-chlorophenyl)-6-[(4-ethoxyphenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3590320
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-3-pyridin-3-yl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 852536
(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 6371569
6-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 1239190
6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4102155
methyl 4-[(5-oxo-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-ylidene)methyl]benzoate
CID 1256345
6-[(3,4-dichlorophenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4264083
(6E)-6-[(3-methylphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 6010358
(6E)-6-[(2-chlorophenyl)methylidene]-3-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 2236350

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 3247639) is 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is CCN(CC)c1ccc(C=c2sc3nnc(-c4ccc(Br)cc4)n3c2=O)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is FHRYRQMLFKPUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c1-3-25(4-2)17-11-5-14(6-12-17)13-18-20(27)26-19(23-24-21(26)28-18)15-7-9-16(22)10-8-15/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 455.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 3247639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).