2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20N4O3S — CID 1432488

IUPAC2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(COc3cccc4ccccc34)nnc2SCC(N)=O)c1
InChIInChI=1S/C22H20N4O3S/c1-28-17-9-5-8-16(12-17)26-21(24-25-22(26)30-14-20(23)27)13-29-19-11-4-7-15-6-2-3-10-18(15)19/h2-12H,13-14H2,1H3,(H2,23,27)
InChIKeyZUQMWEHPVQGCRS-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.59
Rot. Bonds8

About 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1432488) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1432488
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(COc3cccc4ccccc34)nnc2SCC(N)=O)c1
InChIInChI=1S/C22H20N4O3S/c1-28-17-9-5-8-16(12-17)26-21(24-25-22(26)30-14-20(23)27)13-29-19-11-4-7-15-6-2-3-10-18(15)19/h2-12H,13-14H2,1H3,(H2,23,27)
InChIKeyZUQMWEHPVQGCRS-UHFFFAOYSA-N
XLogP3.59
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
N-(2-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137456
N-(4-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166921
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3169651
3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 3137158
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019434
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2090230

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1432488) is 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-n2c(COc3cccc4ccccc34)nnc2SCC(N)=O)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZUQMWEHPVQGCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-28-17-9-5-8-16(12-17)26-21(24-25-22(26)30-14-20(23)27)13-29-19-11-4-7-15-6-2-3-10-18(15)19/h2-12H,13-14H2,1H3,(H2,23,27).
What are the key properties of 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1432488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).