[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C15H21FN5OS+ — CID 7249683

IUPAC[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C15H20FN5OS/c1-9(20(3)4)14-18-19-15(23-10(2)13(17)22)21(14)12-7-5-11(16)6-8-12/h5-10H,1-4H3,(H2,17,22)/p+1/t9-,10+/m1/s1
InChIKeyLVCVLNOIUFCWAQ-ZJUUUORDSA-O
MW338.43 g/mol
LogP0.58
Rot. Bonds6

About [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7249683) has the molecular formula C15H21FN5OS+ and a molecular weight of 338.43 g/mol. Its IUPAC name is [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7249683
Molecular FormulaC15H21FN5OS+
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C15H20FN5OS/c1-9(20(3)4)14-18-19-15(23-10(2)13(17)22)21(14)12-7-5-11(16)6-8-12/h5-10H,1-4H3,(H2,17,22)/p+1/t9-,10+/m1/s1
InChIKeyLVCVLNOIUFCWAQ-ZJUUUORDSA-O
XLogP0.58
TPSA78.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2494043
[(1S)-1-[4-(4-chlorophenyl)-5-[(2R)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2494052
[(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
[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249782
(2S)-2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257150
[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
[(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
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249538
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7249683) is [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(N)=O.
What is the InChIKey of [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is LVCVLNOIUFCWAQ-ZJUUUORDSA-O. The full InChI is InChI=1S/C15H20FN5OS/c1-9(20(3)4)14-18-19-15(23-10(2)13(17)22)21(14)12-7-5-11(16)6-8-12/h5-10H,1-4H3,(H2,17,22)/p+1/t9-,10+/m1/s1.
What are the key properties of [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 338.43 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7249683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).