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

C22H25FN4OS — CID 7252705

IUPAC2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCC[C@@H](c1nnc(SCC(=O)c2ccccc2F)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H25FN4OS/c1-4-19(26(2)3)21-24-25-22(27(21)14-16-10-6-5-7-11-16)29-15-20(28)17-12-8-9-13-18(17)23/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1
InChIKeyGYHWLVUMQOXOHH-IBGZPJMESA-N
MW412.53 g/mol
LogP4.45
Rot. Bonds9

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

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone (PubChem CID 7252705) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
PubChem CID7252705
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCC[C@@H](c1nnc(SCC(=O)c2ccccc2F)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H25FN4OS/c1-4-19(26(2)3)21-24-25-22(27(21)14-16-10-6-5-7-11-16)29-15-20(28)17-12-8-9-13-18(17)23/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1
InChIKeyGYHWLVUMQOXOHH-IBGZPJMESA-N
XLogP4.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(5-chlorothiophen-2-yl)ethanone
CID 2668323
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
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
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-(2-fluoro-4-methylphenyl)acetamide
CID 16512160
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495
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-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 41119504

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-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone (CID 7252705) is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone is CC[C@@H](c1nnc(SCC(=O)c2ccccc2F)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-(2-fluorophenyl)ethanone?
The InChIKey is GYHWLVUMQOXOHH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-4-19(26(2)3)21-24-25-22(27(21)14-16-10-6-5-7-11-16)29-15-20(28)17-12-8-9-13-18(17)23/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 412.53 g/mol, XLogP of 4.45, 9 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-(2-fluorophenyl)ethanone is sourced from PubChem (CID 7252705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).