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

C23H22N4O2S2 — CID 41426866

IUPAC2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccsc3)n2-c2ccccc2)c1
InChIInChI=1S/C23H22N4O2S2/c1-26(14-17-11-12-30-15-17)21(28)16-31-23-25-24-22(18-7-6-10-20(13-18)29-2)27(23)19-8-4-3-5-9-19/h3-13,15H,14,16H2,1-2H3
InChIKeySRERNXWHVQXGTD-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.76
Rot. Bonds8

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

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 41426866) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID41426866
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccsc3)n2-c2ccccc2)c1
InChIInChI=1S/C23H22N4O2S2/c1-26(14-17-11-12-30-15-17)21(28)16-31-23-25-24-22(18-7-6-10-20(13-18)29-2)27(23)19-8-4-3-5-9-19/h3-13,15H,14,16H2,1-2H3
InChIKeySRERNXWHVQXGTD-UHFFFAOYSA-N
XLogP4.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30443185
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34652272
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 42974444
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535
ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31490570

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 41426866) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is COc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccsc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is SRERNXWHVQXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-26(14-17-11-12-30-15-17)21(28)16-31-23-25-24-22(18-7-6-10-20(13-18)29-2)27(23)19-8-4-3-5-9-19/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 41426866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).