5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C37H39N5O3S — CID 5269167

IUPAC5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1
InChIInChI=1S/C37H39N5O3S/c1-3-5-7-12-24-45-31-19-15-27(16-20-31)34-29(26-41(39-34)30-13-9-8-10-14-30)25-33-36(43)42-37(46-33)38-35(40-42)28-17-21-32(22-18-28)44-23-11-6-4-2/h8-10,13-22,25-26H,3-7,11-12,23-24H2,1-2H3
InChIKeyFGLYBFOTORXYJF-UHFFFAOYSA-N
MW633.82 g/mol
LogP7.75
Rot. Bonds15

About 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269167) has the molecular formula C37H39N5O3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5269167
Molecular FormulaC37H39N5O3S
Molecular Weight633.82 g/mol
Exact Mass633.28
IUPAC Name5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1
InChIInChI=1S/C37H39N5O3S/c1-3-5-7-12-24-45-31-19-15-27(16-20-31)34-29(26-41(39-34)30-13-9-8-10-14-30)25-33-36(43)42-37(46-33)38-35(40-42)28-17-21-32(22-18-28)44-23-11-6-4-2/h8-10,13-22,25-26H,3-7,11-12,23-24H2,1-2H3
InChIKeyFGLYBFOTORXYJF-UHFFFAOYSA-N
XLogP7.75
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 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) is 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1.
What is the InChIKey of 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is FGLYBFOTORXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3S/c1-3-5-7-12-24-45-31-19-15-27(16-20-31)34-29(26-41(39-34)30-13-9-8-10-14-30)25-33-36(43)42-37(46-33)38-35(40-42)28-17-21-32(22-18-28)44-23-11-6-4-2/h8-10,13-22,25-26H,3-7,11-12,23-24H2,1-2H3.
What are the key properties of 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 633.82 g/mol, XLogP of 7.75, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).