2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

C20H23ClN4OS2 — CID 2668323

IUPAC2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC[C@@H](c1nnc(SCC(=O)c2ccc(Cl)s2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C20H23ClN4OS2/c1-4-15(24(2)3)19-22-23-20(25(19)12-14-8-6-5-7-9-14)27-13-16(26)17-10-11-18(21)28-17/h5-11,15H,4,12-13H2,1-3H3/t15-/m0/s1
InChIKeyDGCOOCMDJLGKEY-HNNXBMFYSA-N
MW435.02 g/mol
LogP5.03
Rot. Bonds9

About 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 2668323) has the molecular formula C20H23ClN4OS2 and a molecular weight of 435.02 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID2668323
Molecular FormulaC20H23ClN4OS2
Molecular Weight435.02 g/mol
Exact Mass434.10
IUPAC Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC[C@@H](c1nnc(SCC(=O)c2ccc(Cl)s2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C20H23ClN4OS2/c1-4-15(24(2)3)19-22-23-20(25(19)12-14-8-6-5-7-9-14)27-13-16(26)17-10-11-18(21)28-17/h5-11,15H,4,12-13H2,1-3H3/t15-/m0/s1
InChIKeyDGCOOCMDJLGKEY-HNNXBMFYSA-N
XLogP5.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.02
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2670368
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]-1-(2-fluorophenyl)ethanone
CID 7252705
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
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]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 4821104
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16512287
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 41119504
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-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (CID 2668323) is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is CC[C@@H](c1nnc(SCC(=O)c2ccc(Cl)s2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is DGCOOCMDJLGKEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN4OS2/c1-4-15(24(2)3)19-22-23-20(25(19)12-14-8-6-5-7-9-14)27-13-16(26)17-10-11-18(21)28-17/h5-11,15H,4,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 435.02 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 2668323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).