1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole

C22H21N3S — CID 3766099

IUPAC1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
SMILESCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C22H21N3S/c1-2-22(17-18-11-5-3-6-12-18,26-19-13-7-4-8-14-19)25-21-16-10-9-15-20(21)23-24-25/h3-16H,2,17H2,1H3
InChIKeyMNHBNLMZBJQNKO-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.53
Rot. Bonds6

About 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole

1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole (PubChem CID 3766099) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole.

Molecular Properties

Compound Name1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
PubChem CID3766099
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
SMILESCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C22H21N3S/c1-2-22(17-18-11-5-3-6-12-18,26-19-13-7-4-8-14-19)25-21-16-10-9-15-20(21)23-24-25/h3-16H,2,17H2,1H3
InChIKeyMNHBNLMZBJQNKO-UHFFFAOYSA-N
XLogP5.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Tritylbenzotriazole
CID 3831542
1-((Phenylthio)methyl)-1H-benzotriazole
CID 853751
1-Benzhydrylbenzotriazole
CID 3851390
5-Methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole
CID 118737666
(2E)-2-Benzotriazolyl-4,4-diphenylbut-2-enenitrile
CID 6477944
1-[(Benzylsulfanyl)methyl]-1H-1,2,3-benzotriazole
CID 5152182
1-[(1S)-2,2-difluoro-1-phenyl-1-thiophen-2-ylethyl]benzotriazole
CID 168330741
1-[(Z,1S)-2-fluoro-1,3-diphenylprop-2-enyl]benzotriazole
CID 168353610
1-(1-Phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
CID 3794590
1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole
CID 56650046
1-[(E)-1,3-diphenylprop-2-enyl]benzotriazole
CID 56653516
1-[(E)-1,3-bis(2-methylphenyl)prop-2-enyl]benzotriazole
CID 56653517

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
The IUPAC name of 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole (CID 3766099) is 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole.
What is the SMILES notation for 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
The canonical SMILES for 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole is CCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
The InChIKey is MNHBNLMZBJQNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-2-22(17-18-11-5-3-6-12-18,26-19-13-7-4-8-14-19)25-21-16-10-9-15-20(21)23-24-25/h3-16H,2,17H2,1H3.
What are the key properties of 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole has a molecular weight of 359.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole is sourced from PubChem (CID 3766099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).