3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole

C21H24ClN3O2S — CID 126356402

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCOc1cc(C)ccc1OCc1nnc(SCc2ccc(Cl)cc2)n1CC
InChIInChI=1S/C21H24ClN3O2S/c1-4-25-20(13-27-18-11-6-15(3)12-19(18)26-5-2)23-24-21(25)28-14-16-7-9-17(22)10-8-16/h6-12H,4-5,13-14H2,1-3H3
InChIKeyYPGNEWZARWYOLW-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.53
Rot. Bonds9

About 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 126356402) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
PubChem CID126356402
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCOc1cc(C)ccc1OCc1nnc(SCc2ccc(Cl)cc2)n1CC
InChIInChI=1S/C21H24ClN3O2S/c1-4-25-20(13-27-18-11-6-15(3)12-19(18)26-5-2)23-24-21(25)28-14-16-7-9-17(22)10-8-16/h6-12H,4-5,13-14H2,1-3H3
InChIKeyYPGNEWZARWYOLW-UHFFFAOYSA-N
XLogP5.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole 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

3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 5170068
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126362116
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
CID 4519451
4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17304171
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126356162

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole (CID 126356402) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole is CCOc1cc(C)ccc1OCc1nnc(SCc2ccc(Cl)cc2)n1CC.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is YPGNEWZARWYOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-4-25-20(13-27-18-11-6-15(3)12-19(18)26-5-2)23-24-21(25)28-14-16-7-9-17(22)10-8-16/h6-12H,4-5,13-14H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 417.96 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 126356402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).