2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

C22H25Cl2N5OS — CID 16512287

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H25Cl2N5OS/c1-4-18(28(2)3)21-26-27-22(29(21)13-15-9-6-5-7-10-15)31-14-19(30)25-20-16(23)11-8-12-17(20)24/h5-12,18H,4,13-14H2,1-3H3,(H,25,30)
InChIKeyYIOXQYXKENPYSC-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.38
Rot. Bonds9

About 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 16512287) has the molecular formula C22H25Cl2N5OS and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
PubChem CID16512287
Molecular FormulaC22H25Cl2N5OS
Molecular Weight478.45 g/mol
Exact Mass477.12
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H25Cl2N5OS/c1-4-18(28(2)3)21-26-27-22(29(21)13-15-9-6-5-7-10-15)31-14-19(30)25-20-16(23)11-8-12-17(20)24/h5-12,18H,4,13-14H2,1-3H3,(H,25,30)
InChIKeyYIOXQYXKENPYSC-UHFFFAOYSA-N
XLogP5.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
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
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
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-(5-chloro-2-methylphenyl)acetamide
CID 16512246
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16512297
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2085522
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2550726
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16512153

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 16512287) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is CCC(c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is YIOXQYXKENPYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5OS/c1-4-18(28(2)3)21-26-27-22(29(21)13-15-9-6-5-7-10-15)31-14-19(30)25-20-16(23)11-8-12-17(20)24/h5-12,18H,4,13-14H2,1-3H3,(H,25,30).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 478.45 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 16512287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).