[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H23ClN4O3S — CID 7836816

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)NC(C)(C)C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O3S/c1-5-23-16(12-6-8-13(19)9-7-12)21-22-17(23)27-11-15(25)26-10-14(24)20-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,20,24)
InChIKeyPOZZPIZVXMLCCP-UHFFFAOYSA-N
MW410.93 g/mol
LogP3.17
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7836816) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7836816
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)NC(C)(C)C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O3S/c1-5-23-16(12-6-8-13(19)9-7-12)21-22-17(23)27-11-15(25)26-10-14(24)20-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,20,24)
InChIKeyPOZZPIZVXMLCCP-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836837
[2-(methylamino)-2-oxoethyl] 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655729
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655877
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2615943
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637118
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7836816) is [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)NC(C)(C)C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is POZZPIZVXMLCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-5-23-16(12-6-8-13(19)9-7-12)21-22-17(23)27-11-15(25)26-10-14(24)20-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,20,24).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 410.93 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7836816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).