4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline

C37H34F3N7OS — CID 88851395

IUPAC4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cs/c(=N\N=C\c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)n2-c2c(C)cccc2C)cc1
InChIInChI=1S/C37H34F3N7OS/c1-5-45(6-2)30-16-14-28(15-17-30)33-23-49-36(47(33)34-25(3)8-7-9-26(34)4)43-42-22-27-10-12-29(13-11-27)35-41-24-46(44-35)31-18-20-32(21-19-31)48-37(38,39)40/h7-24H,5-6H2,1-4H3/b42-22+,43-36-
InChIKeyBRDHLENRICKBAI-BQDMXIEXSA-N
MW681.79 g/mol
LogP8.75
Rot. Bonds10

About 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline

4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline (PubChem CID 88851395) has the molecular formula C37H34F3N7OS and a molecular weight of 681.79 g/mol. Its IUPAC name is 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline
PubChem CID88851395
Molecular FormulaC37H34F3N7OS
Molecular Weight681.79 g/mol
Exact Mass681.25
IUPAC Name4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cs/c(=N\N=C\c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)n2-c2c(C)cccc2C)cc1
InChIInChI=1S/C37H34F3N7OS/c1-5-45(6-2)30-16-14-28(15-17-30)33-23-49-36(47(33)34-25(3)8-7-9-26(34)4)43-42-22-27-10-12-29(13-11-27)35-41-24-46(44-35)31-18-20-32(21-19-31)48-37(38,39)40/h7-24H,5-6H2,1-4H3/b42-22+,43-36-
InChIKeyBRDHLENRICKBAI-BQDMXIEXSA-N
XLogP8.75
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline?
The IUPAC name of 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline (CID 88851395) is 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2cs/c(=N\N=C\c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)n2-c2c(C)cccc2C)cc1.
What is the InChIKey of 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline?
The InChIKey is BRDHLENRICKBAI-BQDMXIEXSA-N. The full InChI is InChI=1S/C37H34F3N7OS/c1-5-45(6-2)30-16-14-28(15-17-30)33-23-49-36(47(33)34-25(3)8-7-9-26(34)4)43-42-22-27-10-12-29(13-11-27)35-41-24-46(44-35)31-18-20-32(21-19-31)48-37(38,39)40/h7-24H,5-6H2,1-4H3/b42-22+,43-36-.
What are the key properties of 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline?
4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline has a molecular weight of 681.79 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline is sourced from PubChem (CID 88851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).