1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole

C26H20N6S — CID 3839606

IUPAC1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
SMILESCc1ccc(C(Sc2ccccc2)(n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H20N6S/c1-19-15-17-20(18-16-19)26(33-21-9-3-2-4-10-21,31-24-13-7-5-11-22(24)27-29-31)32-25-14-8-6-12-23(25)28-30-32/h2-18H,1H3
InChIKeyLUKMSBBKAIBSEW-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.48
Rot. Bonds5

About 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole

1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole (PubChem CID 3839606) has the molecular formula C26H20N6S and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole.

Molecular Properties

Compound Name1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
PubChem CID3839606
Molecular FormulaC26H20N6S
Molecular Weight448.56 g/mol
Exact Mass448.15
IUPAC Name1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
SMILESCc1ccc(C(Sc2ccccc2)(n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H20N6S/c1-19-15-17-20(18-16-19)26(33-21-9-3-2-4-10-21,31-24-13-7-5-11-22(24)27-29-31)32-25-14-8-6-12-23(25)28-30-32/h2-18H,1H3
InChIKeyLUKMSBBKAIBSEW-UHFFFAOYSA-N
XLogP5.48
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)-(4-methylphenyl)sulfanyl-phenylselanylmethyl]benzotriazole
CID 10720779
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
CID 10839163
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
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-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
CID 10873738
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
1-tert-butylbenzotriazole;3-tert-butyltriazolo[4,5-b]pyridine
CID 161246288

Frequently Asked Questions

What is the IUPAC name of 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole?
The IUPAC name of 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole (CID 3839606) is 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole.
What is the SMILES notation for 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole?
The canonical SMILES for 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole is Cc1ccc(C(Sc2ccccc2)(n2nnc3ccccc32)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole?
The InChIKey is LUKMSBBKAIBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6S/c1-19-15-17-20(18-16-19)26(33-21-9-3-2-4-10-21,31-24-13-7-5-11-22(24)27-29-31)32-25-14-8-6-12-23(25)28-30-32/h2-18H,1H3.
What are the key properties of 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole?
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole has a molecular weight of 448.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole is sourced from PubChem (CID 3839606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).