ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H25N5O4S — CID 46306537

IUPACethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H25N5O4S/c1-3-18(27-21(23)25-26-22(27)32-14-19(28)30-4-2)20(29)24-15-10-12-17(13-11-15)31-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H2,23,25)(H,24,29)
InChIKeyPHZSRWCXBAWEBV-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.90
Rot. Bonds10

About ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306537) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306537
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Nameethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H25N5O4S/c1-3-18(27-21(23)25-26-22(27)32-14-19(28)30-4-2)20(29)24-15-10-12-17(13-11-15)31-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H2,23,25)(H,24,29)
InChIKeyPHZSRWCXBAWEBV-UHFFFAOYSA-N
XLogP3.90
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
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
ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306515
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate
CID 46306554
ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306537) is ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PHZSRWCXBAWEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-18(27-21(23)25-26-22(27)32-14-19(28)30-4-2)20(29)24-15-10-12-17(13-11-15)31-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H2,23,25)(H,24,29).
What are the key properties of ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 455.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).