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

C31H27N5O2S — CID 3707254

IUPAC2-(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
SMILESCc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCC(C)C)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C31H27N5O2S/c1-20(2)19-38-26-15-13-22(14-16-26)28-24(18-35(33-28)25-7-5-4-6-8-25)17-27-30(37)36-31(39-27)32-29(34-36)23-11-9-21(3)10-12-23/h4-18,20H,19H2,1-3H3
InChIKeyKEDBUAHNUHFIRY-UHFFFAOYSA-N
MW533.66 g/mol
LogP5.56
Rot. Bonds7

About 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

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 (PubChem CID 3707254) has the molecular formula C31H27N5O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID3707254
Molecular FormulaC31H27N5O2S
Molecular Weight533.66 g/mol
Exact Mass533.19
IUPAC Name2-(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
SMILESCc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCC(C)C)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C31H27N5O2S/c1-20(2)19-38-26-15-13-22(14-16-26)28-24(18-35(33-28)25-7-5-4-6-8-25)17-27-30(37)36-31(39-27)32-29(34-36)23-11-9-21(3)10-12-23/h4-18,20H,19H2,1-3H3
InChIKeyKEDBUAHNUHFIRY-UHFFFAOYSA-N
XLogP5.56
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5200624
2-(4-methoxyphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3451453
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269162
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-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3751409
(5Z)-2-(4-butoxyphenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6384622
(5Z)-2-(4-bromophenyl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6534953
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
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269291
(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-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269167
2-(4-chlorophenyl)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4610929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCC(C)C)cc4)c(=O)n3n2)cc1.
What is the InChIKey of 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?
The InChIKey is KEDBUAHNUHFIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S/c1-20(2)19-38-26-15-13-22(14-16-26)28-24(18-35(33-28)25-7-5-4-6-8-25)17-27-30(37)36-31(39-27)32-29(34-36)23-11-9-21(3)10-12-23/h4-18,20H,19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 533.66 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3707254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).