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

C21H24N4O4S — CID 649453

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C21H24N4O4S/c1-4-25-19(13-29-15-8-6-5-7-9-15)23-24-21(25)30-14-20(26)22-17-12-16(27-2)10-11-18(17)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyYEPNMFMZBBSCBN-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.62
Rot. Bonds10

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

N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 649453) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID649453
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C21H24N4O4S/c1-4-25-19(13-29-15-8-6-5-7-9-15)23-24-21(25)30-14-20(26)22-17-12-16(27-2)10-11-18(17)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyYEPNMFMZBBSCBN-UHFFFAOYSA-N
XLogP3.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 649453) is N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YEPNMFMZBBSCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-25-19(13-29-15-8-6-5-7-9-15)23-24-21(25)30-14-20(26)22-17-12-16(27-2)10-11-18(17)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 649453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).