4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole

C20H22FN3OS — CID 17269094

IUPAC4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2C)nnc1C(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H22FN3OS/c1-4-24-19(15(3)25-18-11-9-17(21)10-12-18)22-23-20(24)26-13-16-8-6-5-7-14(16)2/h5-12,15H,4,13H2,1-3H3
InChIKeyOMELTKKSVBQWQZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.18
Rot. Bonds7

About 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17269094) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17269094
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2C)nnc1C(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H22FN3OS/c1-4-24-19(15(3)25-18-11-9-17(21)10-12-18)22-23-20(24)26-13-16-8-6-5-7-14(16)2/h5-12,15H,4,13H2,1-3H3
InChIKeyOMELTKKSVBQWQZ-UHFFFAOYSA-N
XLogP5.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6466069
3-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19636912
2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19640491
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 17269094) is 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccccc2C)nnc1C(C)Oc1ccc(F)cc1.
What is the InChIKey of 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is OMELTKKSVBQWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-4-24-19(15(3)25-18-11-9-17(21)10-12-18)22-23-20(24)26-13-16-8-6-5-7-14(16)2/h5-12,15H,4,13H2,1-3H3.
What are the key properties of 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 371.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17269094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).