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N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide

C28H32N4O2S — CID 166031603

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide
SMILESCCC(CC)CSc1ccc2nn(-c3ccc(NC(=O)c4cc(C)c(C)cc4C)cc3O)nc2c1
InChIInChI=1S/C28H32N4O2S/c1-6-20(7-2)16-35-22-9-10-24-25(15-22)31-32(30-24)26-11-8-21(14-27(26)33)29-28(34)23-13-18(4)17(3)12-19(23)5/h8-15,20,33H,6-7,16H2,1-5H3,(H,29,34)
InChIKeySBXSTVZMTAGBRH-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.83
Rot. Bonds8

About N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide

N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide (PubChem CID 166031603) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide
PubChem CID166031603
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide
SMILESCCC(CC)CSc1ccc2nn(-c3ccc(NC(=O)c4cc(C)c(C)cc4C)cc3O)nc2c1
InChIInChI=1S/C28H32N4O2S/c1-6-20(7-2)16-35-22-9-10-24-25(15-22)31-32(30-24)26-11-8-21(14-27(26)33)29-28(34)23-13-18(4)17(3)12-19(23)5/h8-15,20,33H,6-7,16H2,1-5H3,(H,29,34)
InChIKeySBXSTVZMTAGBRH-UHFFFAOYSA-N
XLogP6.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide?
The IUPAC name of N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide (CID 166031603) is N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide.
What is the SMILES notation for N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide?
The canonical SMILES for N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide is CCC(CC)CSc1ccc2nn(-c3ccc(NC(=O)c4cc(C)c(C)cc4C)cc3O)nc2c1.
What is the InChIKey of N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide?
The InChIKey is SBXSTVZMTAGBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-6-20(7-2)16-35-22-9-10-24-25(15-22)31-32(30-24)26-11-8-21(14-27(26)33)29-28(34)23-13-18(4)17(3)12-19(23)5/h8-15,20,33H,6-7,16H2,1-5H3,(H,29,34).
What are the key properties of N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide?
N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide has a molecular weight of 488.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide is sourced from PubChem (CID 166031603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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