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

C28H32N4O2S — CID 166031603

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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Related Compounds

N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
CID 166031535
N-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl]-2,2-dimethylbutanamide
CID 166031560
1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 139798230
5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 1244941
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395606
2-methoxy-3-methyl-N-(2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 4244782
ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate
CID 67819700
N-[4-(5-benzylsulfanylbenzotriazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide;4-tert-butyl-N-[3-hydroxy-4-[5-(3-methylbutoxy)benzotriazol-2-yl]phenyl]benzamide;carbon dioxide;2,4-dichloro-N-[4-[5-(diethylamino)benzotriazol-2-yl]-3-hydroxyphenyl]benzamide;N-[4-(5-ethylbenzotriazol-2-yl)-3-hydroxyphenyl]-4-propan-2-ylbenzamide;N-[4-[5-(2-ethylhexylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]naphthalene-2-carboxamide
CID 167599837
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
2-methoxy-N-(2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 1336954
5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 4039694

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).