3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole

C23H20FN3O2S — CID 2446399

IUPAC3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCCOc3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C23H20FN3O2S/c1-28-19-11-7-8-17(16-19)22-25-26-23(27(22)18-9-3-2-4-10-18)30-15-14-29-21-13-6-5-12-20(21)24/h2-13,16H,14-15H2,1H3
InChIKeyCMUPVGPRGISXGF-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.25
Rot. Bonds8

About 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole

3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 2446399) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
PubChem CID2446399
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCCOc3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C23H20FN3O2S/c1-28-19-11-7-8-17(16-19)22-25-26-23(27(22)18-9-3-2-4-10-18)30-15-14-29-21-13-6-5-12-20(21)24/h2-13,16H,14-15H2,1H3
InChIKeyCMUPVGPRGISXGF-UHFFFAOYSA-N
XLogP5.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.25
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

3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 29325178
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4579546
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
3-(3-methoxyphenyl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 4832987
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole (CID 2446399) is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole is COc1cccc(-c2nnc(SCCOc3ccccc3F)n2-c2ccccc2)c1.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is CMUPVGPRGISXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-28-19-11-7-8-17(16-19)22-25-26-23(27(22)18-9-3-2-4-10-18)30-15-14-29-21-13-6-5-12-20(21)24/h2-13,16H,14-15H2,1H3.
What are the key properties of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole?
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 421.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2446399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).