(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C11H13F3N6O2S — CID 40789721

IUPAC(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cc(C)on1
InChIInChI=1S/C11H13F3N6O2S/c1-3-6(8(21)16-7-4-5(2)22-19-7)23-10-18-17-9(20(10)15)11(12,13)14/h4,6H,3,15H2,1-2H3,(H,16,19,21)
InChIKeyPGPOGMLBIMDJOS-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.82
Rot. Bonds5

About (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 40789721) has the molecular formula C11H13F3N6O2S and a molecular weight of 350.33 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID40789721
Molecular FormulaC11H13F3N6O2S
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cc(C)on1
InChIInChI=1S/C11H13F3N6O2S/c1-3-6(8(21)16-7-4-5(2)22-19-7)23-10-18-17-9(20(10)15)11(12,13)14/h4,6H,3,15H2,1-2H3,(H,16,19,21)
InChIKeyPGPOGMLBIMDJOS-UHFFFAOYSA-N
XLogP1.82
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide
CID 17410604
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-methylsulfanylbutanamide
CID 94031927
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 17481577
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 51263711
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448776
(2S)-2-amino-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 79024953
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]hexanamide
CID 55515866
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448775
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 51074093
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 55494508
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 2915989
2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 43034396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 40789721) is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cc(C)on1.
What is the InChIKey of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is PGPOGMLBIMDJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O2S/c1-3-6(8(21)16-7-4-5(2)22-19-7)23-10-18-17-9(20(10)15)11(12,13)14/h4,6H,3,15H2,1-2H3,(H,16,19,21).
What are the key properties of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 350.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 40789721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).