1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H21N3O4S — CID 3072105

IUPAC1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nc(SCC(=O)c3ccc(C)cc3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O4S/c1-12-5-7-13(8-6-12)15(24)11-28-20-21-19(22-23-20)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3,(H,21,22,23)
InChIKeyXDOYTAWYHCHNPJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.78
Rot. Bonds8

About 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3072105) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3072105
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nc(SCC(=O)c3ccc(C)cc3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O4S/c1-12-5-7-13(8-6-12)15(24)11-28-20-21-19(22-23-20)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3,(H,21,22,23)
InChIKeyXDOYTAWYHCHNPJ-UHFFFAOYSA-N
XLogP3.78
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3072105) is 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nc(SCC(=O)c3ccc(C)cc3)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XDOYTAWYHCHNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-5-7-13(8-6-12)15(24)11-28-20-21-19(22-23-20)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3,(H,21,22,23).
What are the key properties of 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3072105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).