(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide

C15H21N5O2S — CID 27244905

IUPAC(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)C(CC)n2c(N)nnc2SC)cc1
InChIInChI=1S/C15H21N5O2S/c1-4-12(20-14(16)18-19-15(20)23-3)13(21)17-10-6-8-11(9-7-10)22-5-2/h6-9,12H,4-5H2,1-3H3,(H2,16,18)(H,17,21)
InChIKeyNTUUEPDNCKDGSM-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.57
Rot. Bonds7

About (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide

(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide (PubChem CID 27244905) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
PubChem CID27244905
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)C(CC)n2c(N)nnc2SC)cc1
InChIInChI=1S/C15H21N5O2S/c1-4-12(20-14(16)18-19-15(20)23-3)13(21)17-10-6-8-11(9-7-10)22-5-2/h6-9,12H,4-5H2,1-3H3,(H2,16,18)(H,17,21)
InChIKeyNTUUEPDNCKDGSM-UHFFFAOYSA-N
XLogP2.57
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
CID 4069962
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46305428
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46305565
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444
ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306548

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide?
The IUPAC name of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide (CID 27244905) is (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide.
What is the SMILES notation for (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide?
The canonical SMILES for (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide is CCOc1ccc(NC(=O)C(CC)n2c(N)nnc2SC)cc1.
What is the InChIKey of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide?
The InChIKey is NTUUEPDNCKDGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-4-12(20-14(16)18-19-15(20)23-3)13(21)17-10-6-8-11(9-7-10)22-5-2/h6-9,12H,4-5H2,1-3H3,(H2,16,18)(H,17,21).
What are the key properties of (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide?
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide has a molecular weight of 335.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide is sourced from PubChem (CID 27244905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).