ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H27N5O3S — CID 46306515

IUPACethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C19H27N5O3S/c1-6-14(17(26)21-16-12(4)8-11(3)9-13(16)5)24-18(20)22-23-19(24)28-10-15(25)27-7-2/h8-9,14H,6-7,10H2,1-5H3,(H2,20,22)(H,21,26)
InChIKeyRZYCWGMMTXLNQS-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.03
Rot. Bonds8

About ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306515) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306515
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Nameethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C19H27N5O3S/c1-6-14(17(26)21-16-12(4)8-11(3)9-13(16)5)24-18(20)22-23-19(24)28-10-15(25)27-7-2/h8-9,14H,6-7,10H2,1-5H3,(H2,20,22)(H,21,26)
InChIKeyRZYCWGMMTXLNQS-UHFFFAOYSA-N
XLogP3.03
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

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-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
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
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-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306548
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-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306575
methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306405
ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 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) is ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)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-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RZYCWGMMTXLNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-6-14(17(26)21-16-12(4)8-11(3)9-13(16)5)24-18(20)22-23-19(24)28-10-15(25)27-7-2/h8-9,14H,6-7,10H2,1-5H3,(H2,20,22)(H,21,26).
What are the key properties of ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 405.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).