1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole

C28H23N3S — CID 10873738

IUPAC1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
SMILESCc1ccc(/C(CSc2ccccc2)=C(/c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H23N3S/c1-21-16-18-22(19-17-21)25(20-32-24-12-6-3-7-13-24)28(23-10-4-2-5-11-23)31-27-15-9-8-14-26(27)29-30-31/h2-19H,20H2,1H3/b28-25-
InChIKeyNREAFKMFQUPQHF-FVDSYPCUSA-N
MW433.58 g/mol
LogP6.95
Rot. Bonds6

About 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole

1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole (PubChem CID 10873738) has the molecular formula C28H23N3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
PubChem CID10873738
Molecular FormulaC28H23N3S
Molecular Weight433.58 g/mol
Exact Mass433.16
IUPAC Name1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
SMILESCc1ccc(/C(CSc2ccccc2)=C(/c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H23N3S/c1-21-16-18-22(19-17-21)25(20-32-24-12-6-3-7-13-24)28(23-10-4-2-5-11-23)31-27-15-9-8-14-26(27)29-30-31/h2-19H,20H2,1H3/b28-25-
InChIKeyNREAFKMFQUPQHF-FVDSYPCUSA-N
XLogP6.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.95
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-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole
CID 11027010
(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
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
1-(1-phenylsulfanylprop-1-enyl)benzotriazole
CID 3839750
(E)-3-(benzotriazol-1-yl)-1-naphthalen-1-yl-2,3-diphenylprop-2-en-1-ol
CID 102168349
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
CID 10916514
(Z)-2-(benzotriazol-1-yl)-1-phenyl-2-pyridin-2-ylethenol
CID 135717547
1-[(E)-2-ethoxy-1-phenoxy-2-phenylethenyl]benzotriazole
CID 6517471
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole?
The IUPAC name of 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole (CID 10873738) is 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole.
What is the SMILES notation for 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole?
The canonical SMILES for 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole is Cc1ccc(/C(CSc2ccccc2)=C(/c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole?
The InChIKey is NREAFKMFQUPQHF-FVDSYPCUSA-N. The full InChI is InChI=1S/C28H23N3S/c1-21-16-18-22(19-17-21)25(20-32-24-12-6-3-7-13-24)28(23-10-4-2-5-11-23)31-27-15-9-8-14-26(27)29-30-31/h2-19H,20H2,1H3/b28-25-.
What are the key properties of 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole?
1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole has a molecular weight of 433.58 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole is sourced from PubChem (CID 10873738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).