1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole

C23H23N3S — CID 86168604

IUPAC1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole
SMILESCCC(Cc1ccccc1)(Sc1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C23H23N3S/c1-3-23(17-19-9-5-4-6-10-19,27-20-15-13-18(2)14-16-20)26-22-12-8-7-11-21(22)24-25-26/h4-16H,3,17H2,1-2H3
InChIKeyGIIANQKAPZMZRL-UHFFFAOYSA-N
MW373.53 g/mol
LogP5.84
Rot. Bonds6

About 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole

1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole (PubChem CID 86168604) has the molecular formula C23H23N3S and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole
PubChem CID86168604
Molecular FormulaC23H23N3S
Molecular Weight373.53 g/mol
Exact Mass373.16
IUPAC Name1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole
SMILESCCC(Cc1ccccc1)(Sc1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C23H23N3S/c1-3-23(17-19-9-5-4-6-10-19,27-20-15-13-18(2)14-16-20)26-22-12-8-7-11-21(22)24-25-26/h4-16H,3,17H2,1-2H3
InChIKeyGIIANQKAPZMZRL-UHFFFAOYSA-N
XLogP5.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Tritylbenzotriazole
CID 3831542
5-Methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole
CID 118737666
1-[(Benzylsulfanyl)methyl]-1H-1,2,3-benzotriazole
CID 5152182
1-[(1S)-2,2-difluoro-1-phenyl-1-thiophen-2-ylethyl]benzotriazole
CID 168330741
(NE)-N-[benzotriazol-1-yl(phenyl)methylidene]-4-methylbenzenesulfonamide
CID 9660731
1-(1-Phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3766099
1-(1-Phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
CID 3794590
1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole
CID 56653516
1-[1-(4-Methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole
CID 134879436
1-(1-Phenylvinyl)-1H-benzo[d][1,2,3]triazole
CID 14595071
1-[(E)-1-(4-fluorophenyl)-2-methyl-3-[(R)-propylsulfinyl]prop-1-enyl]benzotriazole
CID 640735
1-[(E)-1-(4-fluorophenyl)-2-methyl-3-propylsulfinylprop-1-enyl]benzotriazole
CID 9614360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole (CID 86168604) is 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole is CCC(Cc1ccccc1)(Sc1ccc(C)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole?
The InChIKey is GIIANQKAPZMZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3S/c1-3-23(17-19-9-5-4-6-10-19,27-20-15-13-18(2)14-16-20)26-22-12-8-7-11-21(22)24-25-26/h4-16H,3,17H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole?
1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole has a molecular weight of 373.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole is sourced from PubChem (CID 86168604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).