1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole

C17H19N3S — CID 3803457

IUPAC1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
SMILESCC(C)C(C)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H19N3S/c1-13(2)17(3,21-14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)18-19-20/h4-13H,1-3H3
InChIKeyWJGMUEFFRBQJOR-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.55
Rot. Bonds4

About 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole

1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole (PubChem CID 3803457) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole.

Molecular Properties

Compound Name1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
PubChem CID3803457
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
SMILESCC(C)C(C)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H19N3S/c1-13(2)17(3,21-14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)18-19-20/h4-13H,1-3H3
InChIKeyWJGMUEFFRBQJOR-UHFFFAOYSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057
1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane
CID 4270717
1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
CID 10839163
1-tert-butylbenzotriazole;3-tert-butyltriazolo[4,5-b]pyridine
CID 161246288
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
The IUPAC name of 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole (CID 3803457) is 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole.
What is the SMILES notation for 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
The canonical SMILES for 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole is CC(C)C(C)(Sc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
The InChIKey is WJGMUEFFRBQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-13(2)17(3,21-14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)18-19-20/h4-13H,1-3H3.
What are the key properties of 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole?
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole has a molecular weight of 297.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole is sourced from PubChem (CID 3803457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).