1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole

C29H24FN3S — CID 11027010

IUPAC1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole
SMILESCc1ccc(C)c(/C(CSc2ccccc2)=C(/c2ccc(F)cc2)n2nnc3ccccc32)c1
InChIInChI=1S/C29H24FN3S/c1-20-12-13-21(2)25(18-20)26(19-34-24-8-4-3-5-9-24)29(22-14-16-23(30)17-15-22)33-28-11-7-6-10-27(28)31-32-33/h3-18H,19H2,1-2H3/b29-26-
InChIKeyXTYOCURDYQMMOH-WCTVFOPTSA-N
MW465.60 g/mol
LogP7.40
Rot. Bonds6

About 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole

1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole (PubChem CID 11027010) has the molecular formula C29H24FN3S and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole
PubChem CID11027010
Molecular FormulaC29H24FN3S
Molecular Weight465.60 g/mol
Exact Mass465.17
IUPAC Name1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole
SMILESCc1ccc(C)c(/C(CSc2ccccc2)=C(/c2ccc(F)cc2)n2nnc3ccccc32)c1
InChIInChI=1S/C29H24FN3S/c1-20-12-13-21(2)25(18-20)26(19-34-24-8-4-3-5-9-24)29(22-14-16-23(30)17-15-22)33-28-11-7-6-10-27(28)31-32-33/h3-18H,19H2,1-2H3/b29-26-
InChIKeyXTYOCURDYQMMOH-WCTVFOPTSA-N
XLogP7.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
CID 10873738
(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065
1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole
CID 101166442
1-(1-phenylsulfanylprop-1-enyl)benzotriazole
CID 3839750
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
1-(3-fluoro-5-methylphenyl)-2-phenylsulfanylethanone
CID 79704304
benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 66683053
1-(2-fluoro-5-methylphenyl)-2-(4-fluorophenyl)sulfanylethanone
CID 66070340
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
1-(4-fluorophenyl)sulfanylbenzotriazole
CID 26794753
(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid
CID 175128264
1-(benzotriazol-1-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one
CID 10665637

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole?
The IUPAC name of 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole (CID 11027010) is 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole.
What is the SMILES notation for 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole?
The canonical SMILES for 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole is Cc1ccc(C)c(/C(CSc2ccccc2)=C(/c2ccc(F)cc2)n2nnc3ccccc32)c1.
What is the InChIKey of 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole?
The InChIKey is XTYOCURDYQMMOH-WCTVFOPTSA-N. The full InChI is InChI=1S/C29H24FN3S/c1-20-12-13-21(2)25(18-20)26(19-34-24-8-4-3-5-9-24)29(22-14-16-23(30)17-15-22)33-28-11-7-6-10-27(28)31-32-33/h3-18H,19H2,1-2H3/b29-26-.
What are the key properties of 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole?
1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole has a molecular weight of 465.60 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole is sourced from PubChem (CID 11027010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).