[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C15H19FN5S+ — CID 7249782

IUPAC[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](c1nnc(SCCC#N)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C15H18FN5S/c1-11(20(2)3)14-18-19-15(22-10-4-9-17)21(14)13-7-5-12(16)6-8-13/h5-8,11H,4,10H2,1-3H3/p+1/t11-/m1/s1
InChIKeyOKLVGCYRTXWGKX-LLVKDONJSA-O
MW320.42 g/mol
LogP1.62
Rot. Bonds6

About [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7249782) has the molecular formula C15H19FN5S+ and a molecular weight of 320.42 g/mol. Its IUPAC name is [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7249782
Molecular FormulaC15H19FN5S+
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](c1nnc(SCCC#N)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C15H18FN5S/c1-11(20(2)3)14-18-19-15(22-10-4-9-17)21(14)13-7-5-12(16)6-8-13/h5-8,11H,4,10H2,1-3H3/p+1/t11-/m1/s1
InChIKeyOKLVGCYRTXWGKX-LLVKDONJSA-O
XLogP1.62
TPSA58.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium with MolForge

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Related Compounds

3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249823
[(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
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249683
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249522
[(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-[5-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249728
[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257008
[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7249782) is [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@H](c1nnc(SCCC#N)n1-c1ccc(F)cc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is OKLVGCYRTXWGKX-LLVKDONJSA-O. The full InChI is InChI=1S/C15H18FN5S/c1-11(20(2)3)14-18-19-15(22-10-4-9-17)21(14)13-7-5-12(16)6-8-13/h5-8,11H,4,10H2,1-3H3/p+1/t11-/m1/s1.
What are the key properties of [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 320.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7249782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).