(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

C17H16Cl2N4OS — CID 7558402

IUPAC(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nnc2ccccn12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N4OS/c1-10(13-7-6-12(18)9-14(13)19)20-16(24)11(2)25-17-22-21-15-5-3-4-8-23(15)17/h3-11H,1-2H3,(H,20,24)/t10-,11-/m0/s1
InChIKeyAWAXOXZUWQJSLG-QWRGUYRKSA-N
MW395.32 g/mol
LogP4.39
Rot. Bonds5

About (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (PubChem CID 7558402) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
PubChem CID7558402
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nnc2ccccn12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N4OS/c1-10(13-7-6-12(18)9-14(13)19)20-16(24)11(2)25-17-22-21-15-5-3-4-8-23(15)17/h3-11H,1-2H3,(H,20,24)/t10-,11-/m0/s1
InChIKeyAWAXOXZUWQJSLG-QWRGUYRKSA-N
XLogP4.39
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 42977519
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 41215772
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 9273060
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2489816
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7977944
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
1-(3-chlorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 42973094
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112783514
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652564
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41190269
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558440

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (CID 7558402) is (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is C[C@H](Sc1nnc2ccccn12)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The InChIKey is AWAXOXZUWQJSLG-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-10(13-7-6-12(18)9-14(13)19)20-16(24)11(2)25-17-22-21-15-5-3-4-8-23(15)17/h3-11H,1-2H3,(H,20,24)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide has a molecular weight of 395.32 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 7558402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).