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

C30H25N5O2S — CID 5200624

IUPAC5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C30H25N5O2S/c1-20(2)19-37-25-15-13-21(14-16-25)27-23(18-34(32-27)24-11-7-4-8-12-24)17-26-29(36)35-30(38-26)31-28(33-35)22-9-5-3-6-10-22/h3-18,20H,19H2,1-2H3
InChIKeyPWROEHUWAMWOAX-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.25
Rot. Bonds7

About 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

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 (PubChem CID 5200624) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5200624
Molecular FormulaC30H25N5O2S
Molecular Weight519.63 g/mol
Exact Mass519.17
IUPAC Name5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C30H25N5O2S/c1-20(2)19-37-25-15-13-21(14-16-25)27-23(18-34(32-27)24-11-7-4-8-12-24)17-26-29(36)35-30(38-26)31-28(33-35)22-9-5-3-6-10-22/h3-18,20H,19H2,1-2H3
InChIKeyPWROEHUWAMWOAX-UHFFFAOYSA-N
XLogP5.25
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[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-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269186
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
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
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-methoxyphenyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4507124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is PWROEHUWAMWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2S/c1-20(2)19-37-25-15-13-21(14-16-25)27-23(18-34(32-27)24-11-7-4-8-12-24)17-26-29(36)35-30(38-26)31-28(33-35)22-9-5-3-6-10-22/h3-18,20H,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 519.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5200624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).