2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C20H22N4O4S — CID 1153656

IUPAC2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(COc2ccccc2OC)n1C
InChIInChI=1S/C20H22N4O4S/c1-24-18(12-28-17-11-7-6-10-16(17)27-3)22-23-20(24)29-13-19(25)21-14-8-4-5-9-15(14)26-2/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyGUZJFLKVHIJOIY-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.14
Rot. Bonds9

About 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1153656) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1153656
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(COc2ccccc2OC)n1C
InChIInChI=1S/C20H22N4O4S/c1-24-18(12-28-17-11-7-6-10-16(17)27-3)22-23-20(24)29-13-19(25)21-14-8-4-5-9-15(14)26-2/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyGUZJFLKVHIJOIY-UHFFFAOYSA-N
XLogP3.14
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1083045
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645084
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649093
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649453
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652351
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-methoxy-phenyl)-acetamide
CID 655092
({2-[4-Ethyl-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 3149074
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1153656) is 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2OC)n1C.
What is the InChIKey of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is GUZJFLKVHIJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-24-18(12-28-17-11-7-6-10-16(17)27-3)22-23-20(24)29-13-19(25)21-14-8-4-5-9-15(14)26-2/h4-11H,12-13H2,1-3H3,(H,21,25).
What are the key properties of 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 414.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1153656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).