ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H24N4O5S — CID 3240369

IUPACethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H24N4O5S/c1-4-31-20(27)14-32-22-25-24-19(26(22)16-7-11-18(30-3)12-8-16)13-23-21(28)15-5-9-17(29-2)10-6-15/h5-12H,4,13-14H2,1-3H3,(H,23,28)
InChIKeyXHSRHVFYURBSSF-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.87
Rot. Bonds10

About ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3240369) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3240369
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H24N4O5S/c1-4-31-20(27)14-32-22-25-24-19(26(22)16-7-11-18(30-3)12-8-16)13-23-21(28)15-5-9-17(29-2)10-6-15/h5-12H,4,13-14H2,1-3H3,(H,23,28)
InChIKeyXHSRHVFYURBSSF-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3240369) is ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XHSRHVFYURBSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-31-20(27)14-32-22-25-24-19(26(22)16-7-11-18(30-3)12-8-16)13-23-21(28)15-5-9-17(29-2)10-6-15/h5-12H,4,13-14H2,1-3H3,(H,23,28).
What are the key properties of ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 456.52 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3240369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).