1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole

C26H21N3OSSe — CID 10839163

IUPAC1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
SMILESCOc1ccc(C(Sc2ccccc2)([Se]c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H21N3OSSe/c1-30-21-18-16-20(17-19-21)26(31-22-10-4-2-5-11-22,32-23-12-6-3-7-13-23)29-25-15-9-8-14-24(25)27-28-29/h2-19H,1H3
InChIKeyZYMORTJGNWGHSH-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.92
Rot. Bonds7

About 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole

1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole (PubChem CID 10839163) has the molecular formula C26H21N3OSSe and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
PubChem CID10839163
Molecular FormulaC26H21N3OSSe
Molecular Weight502.50 g/mol
Exact Mass503.06
IUPAC Name1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
SMILESCOc1ccc(C(Sc2ccccc2)([Se]c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H21N3OSSe/c1-30-21-18-16-20(17-19-21)26(31-22-10-4-2-5-11-22,32-23-12-6-3-7-13-23)29-25-15-9-8-14-24(25)27-28-29/h2-19H,1H3
InChIKeyZYMORTJGNWGHSH-UHFFFAOYSA-N
XLogP4.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole
CID 10720779
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
CID 102387106
1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole
CID 101166442
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-phenylselanylbenzotriazole
CID 15266979
1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
1-tert-butyl-5-methoxybenzotriazole
CID 134294764
N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 10530945
1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole?
The IUPAC name of 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole (CID 10839163) is 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole?
The canonical SMILES for 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole is COc1ccc(C(Sc2ccccc2)([Se]c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole?
The InChIKey is ZYMORTJGNWGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OSSe/c1-30-21-18-16-20(17-19-21)26(31-22-10-4-2-5-11-22,32-23-12-6-3-7-13-23)29-25-15-9-8-14-24(25)27-28-29/h2-19H,1H3.
What are the key properties of 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole?
1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole has a molecular weight of 502.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole is sourced from PubChem (CID 10839163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).