1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H23N3O2S — CID 7549292

IUPAC1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)n2Cc2ccco2)c1
InChIInChI=1S/C24H23N3O2S/c1-16-6-4-7-19(13-16)23-25-26-24(27(23)14-20-8-5-11-29-20)30-15-22(28)21-10-9-17(2)12-18(21)3/h4-13H,14-15H2,1-3H3
InChIKeyDSYSICUKQBRSBS-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.49
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7549292) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7549292
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)n2Cc2ccco2)c1
InChIInChI=1S/C24H23N3O2S/c1-16-6-4-7-19(13-16)23-25-26-24(27(23)14-20-8-5-11-29-20)30-15-22(28)21-10-9-17(2)12-18(21)3/h4-13H,14-15H2,1-3H3
InChIKeyDSYSICUKQBRSBS-UHFFFAOYSA-N
XLogP5.49
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808197
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7681089
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4796840
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8537859
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2048416
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 78902319
N-(2,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047530
1-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816537
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7681076

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7549292) is 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)n2Cc2ccco2)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DSYSICUKQBRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-16-6-4-7-19(13-16)23-25-26-24(27(23)14-20-8-5-11-29-20)30-15-22(28)21-10-9-17(2)12-18(21)3/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7549292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).