ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H22ClN5O3S — CID 46306529

IUPACethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C17H22ClN5O3S/c1-4-13(15(25)20-12-8-11(18)7-6-10(12)3)23-16(19)21-22-17(23)27-9-14(24)26-5-2/h6-8,13H,4-5,9H2,1-3H3,(H2,19,21)(H,20,25)
InChIKeySZCWTWFEKYWLIQ-UHFFFAOYSA-N
MW411.92 g/mol
LogP3.07
Rot. Bonds8

About ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306529) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306529
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Nameethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C17H22ClN5O3S/c1-4-13(15(25)20-12-8-11(18)7-6-10(12)3)23-16(19)21-22-17(23)27-9-14(24)26-5-2/h6-8,13H,4-5,9H2,1-3H3,(H2,19,21)(H,20,25)
InChIKeySZCWTWFEKYWLIQ-UHFFFAOYSA-N
XLogP3.07
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-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-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306515
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-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306575
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-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
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-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
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
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(2,4-dimethoxyphenyl)butanamide
CID 46305555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306529) is ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SZCWTWFEKYWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-4-13(15(25)20-12-8-11(18)7-6-10(12)3)23-16(19)21-22-17(23)27-9-14(24)26-5-2/h6-8,13H,4-5,9H2,1-3H3,(H2,19,21)(H,20,25).
What are the key properties of ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 411.92 g/mol, XLogP of 3.07, 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-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).