1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

C22H25N3O2S — CID 37087153

IUPAC1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCOc1ccc(-c2nnc(SCc3c(C)cc(C)c(C(C)=O)c3C)n2C)cc1
InChIInChI=1S/C22H25N3O2S/c1-13-11-14(2)20(16(4)26)15(3)19(13)12-28-22-24-23-21(25(22)5)17-7-9-18(27-6)10-8-17/h7-11H,12H2,1-6H3
InChIKeyOWYMSKQKONFZHM-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.91
Rot. Bonds6

About 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 37087153) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID37087153
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCOc1ccc(-c2nnc(SCc3c(C)cc(C)c(C(C)=O)c3C)n2C)cc1
InChIInChI=1S/C22H25N3O2S/c1-13-11-14(2)20(16(4)26)15(3)19(13)12-28-22-24-23-21(25(22)5)17-7-9-18(27-6)10-8-17/h7-11H,12H2,1-6H3
InChIKeyOWYMSKQKONFZHM-UHFFFAOYSA-N
XLogP4.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone with MolForge

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Related Compounds

methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 1314971
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3996618
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2041836
ethyl 5-acetyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2639417
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7870098

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (CID 37087153) is 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is COc1ccc(-c2nnc(SCc3c(C)cc(C)c(C(C)=O)c3C)n2C)cc1.
What is the InChIKey of 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is OWYMSKQKONFZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-11-14(2)20(16(4)26)15(3)19(13)12-28-22-24-23-21(25(22)5)17-7-9-18(27-6)10-8-17/h7-11H,12H2,1-6H3.
What are the key properties of 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 37087153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).