1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H21N3O4S — CID 8634864

IUPAC1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(COc3ccccc3C)n2)c(OC)c1
InChIInChI=1S/C20H21N3O4S/c1-13-6-4-5-7-17(13)27-11-19-21-20(23-22-19)28-12-16(24)15-9-8-14(25-2)10-18(15)26-3/h4-10H,11-12H2,1-3H3,(H,21,22,23)
InChIKeyUZOAYZQWHHWDKN-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.68
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 8634864) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID8634864
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2n[nH]c(COc3ccccc3C)n2)c(OC)c1
InChIInChI=1S/C20H21N3O4S/c1-13-6-4-5-7-17(13)27-11-19-21-20(23-22-19)28-12-16(24)15-9-8-14(25-2)10-18(15)26-3/h4-10H,11-12H2,1-3H3,(H,21,22,23)
InChIKeyUZOAYZQWHHWDKN-UHFFFAOYSA-N
XLogP3.68
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 8634864) is 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2n[nH]c(COc3ccccc3C)n2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is UZOAYZQWHHWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-6-4-5-7-17(13)27-11-19-21-20(23-22-19)28-12-16(24)15-9-8-14(25-2)10-18(15)26-3/h4-10H,11-12H2,1-3H3,(H,21,22,23).
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 8634864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).