[(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C18H20FN4OS2+ — CID 7257072

IUPAC[(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](c1nnc(SCC(=O)c2cccs2)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C18H19FN4OS2/c1-12(22(2)3)17-20-21-18(23(17)14-8-6-13(19)7-9-14)26-11-15(24)16-5-4-10-25-16/h4-10,12H,11H2,1-3H3/p+1/t12-/m1/s1
InChIKeyINEYEKRELSSJIN-GFCCVEGCSA-O
MW391.52 g/mol
LogP2.65
Rot. Bonds7

About [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7257072) has the molecular formula C18H20FN4OS2+ and a molecular weight of 391.52 g/mol. Its IUPAC name is [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7257072
Molecular FormulaC18H20FN4OS2+
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC Name[(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](c1nnc(SCC(=O)c2cccs2)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C18H19FN4OS2/c1-12(22(2)3)17-20-21-18(23(17)14-8-6-13(19)7-9-14)26-11-15(24)16-5-4-10-25-16/h4-10,12H,11H2,1-3H3/p+1/t12-/m1/s1
InChIKeyINEYEKRELSSJIN-GFCCVEGCSA-O
XLogP2.65
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7257072) is [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@H](c1nnc(SCC(=O)c2cccs2)n1-c1ccc(F)cc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is INEYEKRELSSJIN-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H19FN4OS2/c1-12(22(2)3)17-20-21-18(23(17)14-8-6-13(19)7-9-14)26-11-15(24)16-5-4-10-25-16/h4-10,12H,11H2,1-3H3/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 391.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(4-fluorophenyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7257072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).