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

C20H20ClN3O3S — CID 8655877

IUPAC2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCCOc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C20H20ClN3O3S/c1-2-24-19(15-6-4-3-5-7-15)22-23-20(24)28-14-18(25)27-13-12-26-17-10-8-16(21)9-11-17/h3-11H,2,12-14H2,1H3
InChIKeyBAIISQPUDNEVOC-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.33
Rot. Bonds9

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

2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 8655877) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID8655877
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCCOc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C20H20ClN3O3S/c1-2-24-19(15-6-4-3-5-7-15)22-23-20(24)28-14-18(25)27-13-12-26-17-10-8-16(21)9-11-17/h3-11H,2,12-14H2,1H3
InChIKeyBAIISQPUDNEVOC-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537539
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8883669
[2-(methylamino)-2-oxoethyl] 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655729
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836816
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836837
(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836813
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
(4-pyrazol-1-ylphenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16571531
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 8655877) is 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OCCOc2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BAIISQPUDNEVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-2-24-19(15-6-4-3-5-7-15)22-23-20(24)28-14-18(25)27-13-12-26-17-10-8-16(21)9-11-17/h3-11H,2,12-14H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 417.92 g/mol, XLogP of 4.33, 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-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 8655877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).