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

C21H24Cl2N5OS+ — CID 2493715

IUPAC[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2N5OS/c1-13(27(3)4)19-25-26-21(28(19)18-10-8-15(22)9-11-18)30-14(2)20(29)24-17-7-5-6-16(23)12-17/h5-14H,1-4H3,(H,24,29)/p+1/t13-,14+/m0/s1
InChIKeyXJYCORNHNNFWBB-UONOGXRCSA-O
MW465.43 g/mol
LogP3.90
Rot. Bonds7

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

[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 2493715) has the molecular formula C21H24Cl2N5OS+ and a molecular weight of 465.43 g/mol. Its IUPAC name is [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID2493715
Molecular FormulaC21H24Cl2N5OS+
Molecular Weight465.43 g/mol
Exact Mass464.11
IUPAC Name[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2N5OS/c1-13(27(3)4)19-25-26-21(28(19)18-10-8-15(22)9-11-18)30-14(2)20(29)24-17-7-5-6-16(23)12-17/h5-14H,1-4H3,(H,24,29)/p+1/t13-,14+/m0/s1
InChIKeyXJYCORNHNNFWBB-UONOGXRCSA-O
XLogP3.90
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2108628
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409555
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
(2S)-N-(3-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7473969
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
(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352391
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(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) is [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-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)Nc1cccc(Cl)c1.
What is the InChIKey of [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is XJYCORNHNNFWBB-UONOGXRCSA-O. The full InChI is InChI=1S/C21H23Cl2N5OS/c1-13(27(3)4)19-25-26-21(28(19)18-10-8-15(22)9-11-18)30-14(2)20(29)24-17-7-5-6-16(23)12-17/h5-14H,1-4H3,(H,24,29)/p+1/t13-,14+/m0/s1.
What are the key properties of [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 465.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 2493715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).