N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29BrN4O2S — CID 2192020

IUPACN-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2CC)cc1
InChIInChI=1S/C24H29BrN4O2S/c1-6-18-8-10-20(11-9-18)31-17(5)23-27-28-24(29(23)7-2)32-14-21(30)26-22-15(3)12-19(25)13-16(22)4/h8-13,17H,6-7,14H2,1-5H3,(H,26,30)/t17-/m0/s1
InChIKeyZNUTWDBVDXLDQQ-KRWDZBQOSA-N
MW517.49 g/mol
LogP6.11
Rot. Bonds9

About N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2192020) has the molecular formula C24H29BrN4O2S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2192020
Molecular FormulaC24H29BrN4O2S
Molecular Weight517.49 g/mol
Exact Mass516.12
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2CC)cc1
InChIInChI=1S/C24H29BrN4O2S/c1-6-18-8-10-20(11-9-18)31-17(5)23-27-28-24(29(23)7-2)32-14-21(30)26-22-15(3)12-19(25)13-16(22)4/h8-13,17H,6-7,14H2,1-5H3,(H,26,30)/t17-/m0/s1
InChIKeyZNUTWDBVDXLDQQ-KRWDZBQOSA-N
XLogP6.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17269542
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19636973
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(1S)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177278
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636617
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19639049
2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126173657
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637320
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19639017
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639050
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17306819
3-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3987595

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2192020) is N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2CC)cc1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZNUTWDBVDXLDQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29BrN4O2S/c1-6-18-8-10-20(11-9-18)31-17(5)23-27-28-24(29(23)7-2)32-14-21(30)26-22-15(3)12-19(25)13-16(22)4/h8-13,17H,6-7,14H2,1-5H3,(H,26,30)/t17-/m0/s1.
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.49 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2192020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).