N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O3S — CID 19643441

IUPACN-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C23H26N4O3S/c1-5-27-21(13-30-20-10-9-15(2)11-16(20)3)25-26-23(27)31-14-22(29)24-19-8-6-7-18(12-19)17(4)28/h6-12H,5,13-14H2,1-4H3,(H,24,29)
InChIKeyWGHYCUFQBPHMKT-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.43
Rot. Bonds9

About N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19643441) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19643441
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C23H26N4O3S/c1-5-27-21(13-30-20-10-9-15(2)11-16(20)3)25-26-23(27)31-14-22(29)24-19-8-6-7-18(12-19)17(4)28/h6-12H,5,13-14H2,1-4H3,(H,24,29)
InChIKeyWGHYCUFQBPHMKT-UHFFFAOYSA-N
XLogP4.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249480
methyl 3-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3146101
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4543869
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 5032011
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
N-(2,4-difluorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643454
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19643458
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 21164063
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079677
ethyl 2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307694
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21166324

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19643441) is N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WGHYCUFQBPHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-5-27-21(13-30-20-10-9-15(2)11-16(20)3)25-26-23(27)31-14-22(29)24-19-8-6-7-18(12-19)17(4)28/h6-12H,5,13-14H2,1-4H3,(H,24,29).
What are the key properties of N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19643441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).