[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C20H22F2N5OS+ — CID 7249496

IUPAC[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@@H](c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C20H21F2N5OS/c1-13(26(2)3)19-24-25-20(27(19)17-9-7-14(21)8-10-17)29-12-18(28)23-16-6-4-5-15(22)11-16/h4-11,13H,12H2,1-3H3,(H,23,28)/p+1/t13-/m0/s1
InChIKeyZPMALAYPIBIZLM-ZDUSSCGKSA-O
MW418.49 g/mol
LogP2.48
Rot. Bonds7

About [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7249496) has the molecular formula C20H22F2N5OS+ and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7249496
Molecular FormulaC20H22F2N5OS+
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@@H](c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C20H21F2N5OS/c1-13(26(2)3)19-24-25-20(27(19)17-9-7-14(21)8-10-17)29-12-18(28)23-16-6-4-5-15(22)11-16/h4-11,13H,12H2,1-3H3,(H,23,28)/p+1/t13-/m0/s1
InChIKeyZPMALAYPIBIZLM-ZDUSSCGKSA-O
XLogP2.48
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128574
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2517981
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7256970
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249522
[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704
2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4204981
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
[(1R)-1-[5-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128578
dimethyl-[(1R)-1-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]azanium
CID 2161378

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7249496) is [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@@H](c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(F)cc1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is ZPMALAYPIBIZLM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H21F2N5OS/c1-13(26(2)3)19-24-25-20(27(19)17-9-7-14(21)8-10-17)29-12-18(28)23-16-6-4-5-15(22)11-16/h4-11,13H,12H2,1-3H3,(H,23,28)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 418.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7249496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).