[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C21H24ClN4OS+ — CID 2494043

IUPAC[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H23ClN4OS/c1-14(25(3)4)20-23-24-21(26(20)18-12-10-17(22)11-13-18)28-15(2)19(27)16-8-6-5-7-9-16/h5-15H,1-4H3/p+1/t14-,15-/m0/s1
InChIKeyHSSGSUOZYDUZBF-GJZGRUSLSA-O
MW415.97 g/mol
LogP3.49
Rot. Bonds7

About [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 2494043) has the molecular formula C21H24ClN4OS+ and a molecular weight of 415.97 g/mol. Its IUPAC name is [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID2494043
Molecular FormulaC21H24ClN4OS+
Molecular Weight415.97 g/mol
Exact Mass415.14
IUPAC Name[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H23ClN4OS/c1-14(25(3)4)20-23-24-21(26(20)18-12-10-17(22)11-13-18)28-15(2)19(27)16-8-6-5-7-9-16/h5-15H,1-4H3/p+1/t14-,15-/m0/s1
InChIKeyHSSGSUOZYDUZBF-GJZGRUSLSA-O
XLogP3.49
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-[4-(4-chlorophenyl)-5-[(2R)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2494052
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2493715
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249683
(2S)-1-(3-chlorophenyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25357082
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112780355

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 2494043) is [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is HSSGSUOZYDUZBF-GJZGRUSLSA-O. The full InChI is InChI=1S/C21H23ClN4OS/c1-14(25(3)4)20-23-24-21(26(20)18-12-10-17(22)11-13-18)28-15(2)19(27)16-8-6-5-7-9-16/h5-15H,1-4H3/p+1/t14-,15-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 415.97 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-chlorophenyl)-5-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 2494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).