N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O2S — CID 53464234

IUPACN-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c1-4-26-17-7-5-15(6-8-17)19-22-20(24-23-19)27-12-18(25)21-16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyJCARBOHBFYSHSE-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.22
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53464234) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53464234
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c1-4-26-17-7-5-15(6-8-17)19-22-20(24-23-19)27-12-18(25)21-16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyJCARBOHBFYSHSE-UHFFFAOYSA-N
XLogP4.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53464234) is N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n[nH]2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JCARBOHBFYSHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-26-17-7-5-15(6-8-17)19-22-20(24-23-19)27-12-18(25)21-16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).