3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C17H19N3O3S — CID 112777697

IUPAC3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCCOc1ccc(OCCSc2nnc(-c3ccco3)n2C)cc1
InChIInChI=1S/C17H19N3O3S/c1-3-21-13-6-8-14(9-7-13)22-11-12-24-17-19-18-16(20(17)2)15-5-4-10-23-15/h4-10H,3,11-12H2,1-2H3
InChIKeyOWWZHOPLADJNLJ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.64
Rot. Bonds8

About 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 112777697) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID112777697
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCCOc1ccc(OCCSc2nnc(-c3ccco3)n2C)cc1
InChIInChI=1S/C17H19N3O3S/c1-3-21-13-6-8-14(9-7-13)22-11-12-24-17-19-18-16(20(17)2)15-5-4-10-23-15/h4-10H,3,11-12H2,1-2H3
InChIKeyOWWZHOPLADJNLJ-UHFFFAOYSA-N
XLogP3.64
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.64
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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 2409315
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235462
3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 47096849
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 112777697) is 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is CCOc1ccc(OCCSc2nnc(-c3ccco3)n2C)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is OWWZHOPLADJNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-21-13-6-8-14(9-7-13)22-11-12-24-17-19-18-16(20(17)2)15-5-4-10-23-15/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 345.42 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 112777697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).