4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

C22H26FN3OS — CID 19639215

IUPAC4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26FN3OS/c1-5-26-21(16(4)27-20-12-8-18(9-13-20)15(2)3)24-25-22(26)28-14-17-6-10-19(23)11-7-17/h6-13,15-16H,5,14H2,1-4H3
InChIKeyFWKJKLQLBNAAFQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.99
Rot. Bonds8

About 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 19639215) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
PubChem CID19639215
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26FN3OS/c1-5-26-21(16(4)27-20-12-8-18(9-13-20)15(2)3)24-25-22(26)28-14-17-6-10-19(23)11-7-17/h6-13,15-16H,5,14H2,1-4H3
InChIKeyFWKJKLQLBNAAFQ-UHFFFAOYSA-N
XLogP5.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
4-ethyl-3-[1-(4-fluorophenoxy)ethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17269094
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6466069
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640763
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
CID 19639054

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (CID 19639215) is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is FWKJKLQLBNAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-5-26-21(16(4)27-20-12-8-18(9-13-20)15(2)3)24-25-22(26)28-14-17-6-10-19(23)11-7-17/h6-13,15-16H,5,14H2,1-4H3.
What are the key properties of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 399.54 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 19639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).