2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H20N4O2S — CID 1176792

IUPAC2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-26-20(14-28-19-13-7-9-16-8-5-6-12-18(16)19)24-25-22(26)29-15-21(27)23-17-10-3-2-4-11-17/h2-13H,14-15H2,1H3,(H,23,27)
InChIKeyOXKPNJWJJZBWMJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.28
Rot. Bonds7

About 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1176792) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1176792
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-26-20(14-28-19-13-7-9-16-8-5-6-12-18(16)19)24-25-22(26)29-15-21(27)23-17-10-3-2-4-11-17/h2-13H,14-15H2,1H3,(H,23,27)
InChIKeyOXKPNJWJJZBWMJ-UHFFFAOYSA-N
XLogP4.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
N-(4-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166921
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 1305549
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46793376
N-(4-ethoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153655
N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3944669
2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126350005
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3169651
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126346617
dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 17304383
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1176792) is 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is OXKPNJWJJZBWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-26-20(14-28-19-13-7-9-16-8-5-6-12-18(16)19)24-25-22(26)29-15-21(27)23-17-10-3-2-4-11-17/h2-13H,14-15H2,1H3,(H,23,27).
What are the key properties of 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 404.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1176792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).