(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

C21H23ClN4OS — CID 2494053

IUPAC(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESC[C@@H](Sc1nnc([C@H](C)N(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/t14-,15+/m0/s1
InChIKeyHSSGSUOZYDUZBF-LSDHHAIUSA-N
MW414.96 g/mol
LogP4.91
Rot. Bonds7

About (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 2494053) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID2494053
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESC[C@@H](Sc1nnc([C@H](C)N(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/t14-,15+/m0/s1
InChIKeyHSSGSUOZYDUZBF-LSDHHAIUSA-N
XLogP4.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
[(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
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55422453
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41292112
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55448483
2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 55422480
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 45354333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (CID 2494053) is (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is C[C@@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is HSSGSUOZYDUZBF-LSDHHAIUSA-N. 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/t14-,15+/m0/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 414.96 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 2494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).