3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H24N4O5S — CID 2233251

IUPAC3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-26-20(12-23-21(28)15-7-10-18(30-3)19(11-15)31-4)24-25-22(26)32-13-17(27)14-5-8-16(29-2)9-6-14/h5-11H,12-13H2,1-4H3,(H,23,28)
InChIKeyKKRABIFDWHETLK-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.75
Rot. Bonds10

About 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2233251) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2233251
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-26-20(12-23-21(28)15-7-10-18(30-3)19(11-15)31-4)24-25-22(26)32-13-17(27)14-5-8-16(29-2)9-6-14/h5-11H,12-13H2,1-4H3,(H,23,28)
InChIKeyKKRABIFDWHETLK-UHFFFAOYSA-N
XLogP2.75
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2233251) is 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is KKRABIFDWHETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-26-20(12-23-21(28)15-7-10-18(30-3)19(11-15)31-4)24-25-22(26)32-13-17(27)14-5-8-16(29-2)9-6-14/h5-11H,12-13H2,1-4H3,(H,23,28).
What are the key properties of 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 456.52 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2233251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).