2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C20H20ClN3O3S — CID 8537539

IUPAC2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1nnc(SCC(=O)OCCOc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H20ClN3O3S/c1-15-22-23-20(24(15)13-16-5-3-2-4-6-16)28-14-19(25)27-12-11-26-18-9-7-17(21)8-10-18/h2-10H,11-14H2,1H3
InChIKeyLYXNAUNDNZCLAT-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.00
Rot. Bonds9

About 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate

2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 8537539) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID8537539
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1nnc(SCC(=O)OCCOc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H20ClN3O3S/c1-15-22-23-20(24(15)13-16-5-3-2-4-6-16)28-14-19(25)27-12-11-26-18-9-7-17(21)8-10-18/h2-10H,11-14H2,1H3
InChIKeyLYXNAUNDNZCLAT-UHFFFAOYSA-N
XLogP4.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655877
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537612
4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 78764016
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537558
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 8537539) is 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is Cc1nnc(SCC(=O)OCCOc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is LYXNAUNDNZCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-15-22-23-20(24(15)13-16-5-3-2-4-6-16)28-14-19(25)27-12-11-26-18-9-7-17(21)8-10-18/h2-10H,11-14H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 417.92 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 8537539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).