(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide

C13H15Cl2N5OS — CID 7977944

IUPAC(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nncn1N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N5OS/c1-7(10-4-3-9(14)5-11(10)15)18-12(21)8(2)22-13-19-17-6-20(13)16/h3-8H,16H2,1-2H3,(H,18,21)/t7-,8-/m0/s1
InChIKeyVPMXMHFIRDUROI-YUMQZZPRSA-N
MW360.27 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide

(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide (PubChem CID 7977944) has the molecular formula C13H15Cl2N5OS and a molecular weight of 360.27 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
PubChem CID7977944
Molecular FormulaC13H15Cl2N5OS
Molecular Weight360.27 g/mol
Exact Mass359.04
IUPAC Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nncn1N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N5OS/c1-7(10-4-3-9(14)5-11(10)15)18-12(21)8(2)22-13-19-17-6-20(13)16/h3-8H,16H2,1-2H3,(H,18,21)/t7-,8-/m0/s1
InChIKeyVPMXMHFIRDUROI-YUMQZZPRSA-N
XLogP2.66
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 9273060
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 41215772
N-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 42977519
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558402
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
(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)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2448793
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 4967869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide (CID 7977944) is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide is C[C@H](Sc1nncn1N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
The InChIKey is VPMXMHFIRDUROI-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H15Cl2N5OS/c1-7(10-4-3-9(14)5-11(10)15)18-12(21)8(2)22-13-19-17-6-20(13)16/h3-8H,16H2,1-2H3,(H,18,21)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide?
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide has a molecular weight of 360.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 7977944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).