N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O5S — CID 17301901

IUPACN-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26N4O5S/c1-6-27-22(16-11-18(30-3)21(32-5)19(12-16)31-4)25-26-23(27)33-13-20(29)24-17-9-7-15(8-10-17)14(2)28/h7-12H,6,13H2,1-5H3,(H,24,29)
InChIKeyRMBDMNYICMYVMX-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.92
Rot. Bonds10

About N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17301901) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17301901
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26N4O5S/c1-6-27-22(16-11-18(30-3)21(32-5)19(12-16)31-4)25-26-23(27)33-13-20(29)24-17-9-7-15(8-10-17)14(2)28/h7-12H,6,13H2,1-5H3,(H,24,29)
InChIKeyRMBDMNYICMYVMX-UHFFFAOYSA-N
XLogP3.92
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17301901) is N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RMBDMNYICMYVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-6-27-22(16-11-18(30-3)21(32-5)19(12-16)31-4)25-26-23(27)33-13-20(29)24-17-9-7-15(8-10-17)14(2)28/h7-12H,6,13H2,1-5H3,(H,24,29).
What are the key properties of N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.55 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17301901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).