(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C21H17Cl2N5OS2 — CID 1313906

IUPAC(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C21H17Cl2N5OS2/c1-13(19(29)25-20-24-9-10-30-20)31-21-27-26-18(16-8-7-15(22)11-17(16)23)28(21)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,24,25,29)/t13-/m0/s1
InChIKeyUVKBUNFXHVKVGX-ZDUSSCGKSA-N
MW490.44 g/mol
LogP5.88
Rot. Bonds7

About (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 1313906) has the molecular formula C21H17Cl2N5OS2 and a molecular weight of 490.44 g/mol. Its IUPAC name is (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID1313906
Molecular FormulaC21H17Cl2N5OS2
Molecular Weight490.44 g/mol
Exact Mass489.03
IUPAC Name(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C21H17Cl2N5OS2/c1-13(19(29)25-20-24-9-10-30-20)31-21-27-26-18(16-8-7-15(22)11-17(16)23)28(21)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,24,25,29)/t13-/m0/s1
InChIKeyUVKBUNFXHVKVGX-ZDUSSCGKSA-N
XLogP5.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41019949
(2S)-2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 2216143
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 42902980
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 46618263
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55418166
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4880550
N-[1-[4-ethyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495252
(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339444
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3168801
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7394235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 1313906) is (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is UVKBUNFXHVKVGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS2/c1-13(19(29)25-20-24-9-10-30-20)31-21-27-26-18(16-8-7-15(22)11-17(16)23)28(21)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,24,25,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 490.44 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 1313906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).