2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

C23H29N5OS2 — CID 16512297

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2cccc(SC)c2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C23H29N5OS2/c1-5-20(27(2)3)22-25-26-23(28(22)15-17-10-7-6-8-11-17)31-16-21(29)24-18-12-9-13-19(14-18)30-4/h6-14,20H,5,15-16H2,1-4H3,(H,24,29)
InChIKeyJAWBTKORJMZGEM-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.79
Rot. Bonds10

About 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 16512297) has the molecular formula C23H29N5OS2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID16512297
Molecular FormulaC23H29N5OS2
Molecular Weight455.65 g/mol
Exact Mass455.18
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2cccc(SC)c2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C23H29N5OS2/c1-5-20(27(2)3)22-25-26-23(28(22)15-17-10-7-6-8-11-17)31-16-21(29)24-18-12-9-13-19(14-18)30-4/h6-14,20H,5,15-16H2,1-4H3,(H,24,29)
InChIKeyJAWBTKORJMZGEM-UHFFFAOYSA-N
XLogP4.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16512287
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 16512160
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 24521488
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2127832
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 16512297) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is CCC(c1nnc(SCC(=O)Nc2cccc(SC)c2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is JAWBTKORJMZGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS2/c1-5-20(27(2)3)22-25-26-23(28(22)15-17-10-7-6-8-11-17)31-16-21(29)24-18-12-9-13-19(14-18)30-4/h6-14,20H,5,15-16H2,1-4H3,(H,24,29).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 455.65 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 16512297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).