2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O3S — CID 647755

IUPAC2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O
InChIInChI=1S/C20H22N4O3S/c1-3-26-17-7-5-4-6-16(17)24-19(22-23-20(24)28-13-18(21)25)12-27-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
InChIKeyNRKOWGQSASQAJQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.13
Rot. Bonds9

About 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647755) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647755
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O
InChIInChI=1S/C20H22N4O3S/c1-3-26-17-7-5-4-6-16(17)24-19(22-23-20(24)28-13-18(21)25)12-27-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
InChIKeyNRKOWGQSASQAJQ-UHFFFAOYSA-N
XLogP3.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647755) is 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NRKOWGQSASQAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-26-17-7-5-4-6-16(17)24-19(22-23-20(24)28-13-18(21)25)12-27-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H2,21,25).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).