1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole

C26H20ClN3SSe — CID 10720779

IUPAC1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole
SMILESCc1ccc(SC([Se]c2ccccc2)(c2ccc(Cl)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H20ClN3SSe/c1-19-11-17-22(18-12-19)31-26(20-13-15-21(27)16-14-20,32-23-7-3-2-4-8-23)30-25-10-6-5-9-24(25)28-29-30/h2-18H,1H3
InChIKeyXZHRCTXZAVBZKJ-UHFFFAOYSA-N
MW520.95 g/mol
LogP5.87
Rot. Bonds6

About 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole

1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole (PubChem CID 10720779) has the molecular formula C26H20ClN3SSe and a molecular weight of 520.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole
PubChem CID10720779
Molecular FormulaC26H20ClN3SSe
Molecular Weight520.95 g/mol
Exact Mass521.02
IUPAC Name1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole
SMILESCc1ccc(SC([Se]c2ccccc2)(c2ccc(Cl)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H20ClN3SSe/c1-19-11-17-22(18-12-19)31-26(20-13-15-21(27)16-14-20,32-23-7-3-2-4-8-23)30-25-10-6-5-9-24(25)28-29-30/h2-18H,1H3
InChIKeyXZHRCTXZAVBZKJ-UHFFFAOYSA-N
XLogP5.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
CID 10839163
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-phenylselanylbenzotriazole
CID 15266979
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-chlorophenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 159514018
1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole
CID 101166442
1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole?
The IUPAC name of 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole (CID 10720779) is 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole.
What is the SMILES notation for 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole?
The canonical SMILES for 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole is Cc1ccc(SC([Se]c2ccccc2)(c2ccc(Cl)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole?
The InChIKey is XZHRCTXZAVBZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3SSe/c1-19-11-17-22(18-12-19)31-26(20-13-15-21(27)16-14-20,32-23-7-3-2-4-8-23)30-25-10-6-5-9-24(25)28-29-30/h2-18H,1H3.
What are the key properties of 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole?
1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole has a molecular weight of 520.95 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole is sourced from PubChem (CID 10720779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).