2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C23H22N4O2S — CID 2042438

IUPAC2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccc(OC)c1
InChIInChI=1S/C23H22N4O2S/c1-3-27-22(17-10-6-11-18(14-17)29-2)25-26-23(27)30-15-21(28)24-20-13-7-9-16-8-4-5-12-19(16)20/h4-14H,3,15H2,1-2H3,(H,24,28)
InChIKeyHAAHPYSQDWZYCF-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.86
Rot. Bonds7

About 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 2042438) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID2042438
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccc(OC)c1
InChIInChI=1S/C23H22N4O2S/c1-3-27-22(17-10-6-11-18(14-17)29-2)25-26-23(27)30-15-21(28)24-20-13-7-9-16-8-4-5-12-19(16)20/h4-14H,3,15H2,1-2H3,(H,24,28)
InChIKeyHAAHPYSQDWZYCF-UHFFFAOYSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 2563699
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024047
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2044546
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3305466
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17263360
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301705
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 21382931
2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19731971
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 2042438) is 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccc(OC)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is HAAHPYSQDWZYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-27-22(17-10-6-11-18(14-17)29-2)25-26-23(27)30-15-21(28)24-20-13-7-9-16-8-4-5-12-19(16)20/h4-14H,3,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 418.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).