3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

C19H21N3O2S — CID 112778095

IUPAC3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCOc1ccc(OCCSc2nncn2-c2ccccc2C)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-23-16-8-10-17(11-9-16)24-12-13-25-19-21-20-14-22(19)18-7-5-4-6-15(18)2/h4-11,14H,3,12-13H2,1-2H3
InChIKeyQQZBADXWMOYWIJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.15
Rot. Bonds8

About 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 112778095) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID112778095
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCCOc1ccc(OCCSc2nncn2-c2ccccc2C)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-23-16-8-10-17(11-9-16)24-12-13-25-19-21-20-14-22(19)18-7-5-4-6-15(18)2/h4-11,14H,3,12-13H2,1-2H3
InChIKeyQQZBADXWMOYWIJ-UHFFFAOYSA-N
XLogP4.15
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 84603816
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778089
4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 46410896
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 84602685
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
2-methyl-1-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 71917032
3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
CID 38895633
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 7871725

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 112778095) is 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is CCOc1ccc(OCCSc2nncn2-c2ccccc2C)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is QQZBADXWMOYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-23-16-8-10-17(11-9-16)24-12-13-25-19-21-20-14-22(19)18-7-5-4-6-15(18)2/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 355.46 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 112778095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).