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

C24H30N4OS — CID 2670368

IUPAC2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H30N4OS/c1-5-18-12-14-20(15-13-18)22(29)17-30-24-26-25-23(21(6-2)27(3)4)28(24)16-19-10-8-7-9-11-19/h7-15,21H,5-6,16-17H2,1-4H3/t21-/m0/s1
InChIKeyKPRCLRRLYFNWCU-NRFANRHFSA-N
MW422.60 g/mol
LogP4.88
Rot. Bonds10

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

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone (PubChem CID 2670368) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
PubChem CID2670368
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H30N4OS/c1-5-18-12-14-20(15-13-18)22(29)17-30-24-26-25-23(21(6-2)27(3)4)28(24)16-19-10-8-7-9-11-19/h7-15,21H,5-6,16-17H2,1-4H3/t21-/m0/s1
InChIKeyKPRCLRRLYFNWCU-NRFANRHFSA-N
XLogP4.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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]-1-(5-chlorothiophen-2-yl)ethanone
CID 2668323
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
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]-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
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-[(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-(2,6-dichlorophenyl)acetamide
CID 16512287
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-(4-ethylphenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone (CID 2670368) is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone is CCc1ccc(C(=O)CSc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone?
The InChIKey is KPRCLRRLYFNWCU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-5-18-12-14-20(15-13-18)22(29)17-30-24-26-25-23(21(6-2)27(3)4)28(24)16-19-10-8-7-9-11-19/h7-15,21H,5-6,16-17H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone?
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone has a molecular weight of 422.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-ethylphenyl)ethanone is sourced from PubChem (CID 2670368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).