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

C28H24N4O2S — CID 2044546

IUPAC2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C28H24N4O2S/c1-19-7-5-10-21(17-19)27-30-31-28(32(27)22-13-15-23(34-2)16-14-22)35-18-26(33)29-25-12-6-9-20-8-3-4-11-24(20)25/h3-17H,18H2,1-2H3,(H,29,33)
InChIKeyVINRNZZYFVCEJX-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.14
Rot. Bonds7

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

2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 2044546) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID2044546
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C28H24N4O2S/c1-19-7-5-10-21(17-19)27-30-31-28(32(27)22-13-15-23(34-2)16-14-22)35-18-26(33)29-25-12-6-9-20-8-3-4-11-24(20)25/h3-17H,18H2,1-2H3,(H,29,33)
InChIKeyVINRNZZYFVCEJX-UHFFFAOYSA-N
XLogP6.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112782327
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042919
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204
N-(2,6-diethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782317
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788
N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3814893
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4017147
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042111
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
N-(2-tert-butylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2481849

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 2044546) is 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is VINRNZZYFVCEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-19-7-5-10-21(17-19)27-30-31-28(32(27)22-13-15-23(34-2)16-14-22)35-18-26(33)29-25-12-6-9-20-8-3-4-11-24(20)25/h3-17H,18H2,1-2H3,(H,29,33).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 480.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2044546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).