3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C21H23ClFN3OS — CID 19641500

IUPAC3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H23ClFN3OS/c1-5-26-20(15(4)27-18-10-13(2)19(22)14(3)11-18)24-25-21(26)28-12-16-6-8-17(23)9-7-16/h6-11,15H,5,12H2,1-4H3
InChIKeyIVEKTTJNWTYHGT-UHFFFAOYSA-N
MW419.95 g/mol
LogP6.14
Rot. Bonds7

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

3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19641500) has the molecular formula C21H23ClFN3OS and a molecular weight of 419.95 g/mol. Its IUPAC name is 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19641500
Molecular FormulaC21H23ClFN3OS
Molecular Weight419.95 g/mol
Exact Mass419.12
IUPAC Name3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H23ClFN3OS/c1-5-26-20(15(4)27-18-10-13(2)19(22)14(3)11-18)24-25-21(26)28-12-16-6-8-17(23)9-7-16/h6-11,15H,5,12H2,1-4H3
InChIKeyIVEKTTJNWTYHGT-UHFFFAOYSA-N
XLogP6.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.14
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-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19641506
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640763
4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19641588
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-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19637599
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 19641500) is 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IVEKTTJNWTYHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3OS/c1-5-26-20(15(4)27-18-10-13(2)19(22)14(3)11-18)24-25-21(26)28-12-16-6-8-17(23)9-7-16/h6-11,15H,5,12H2,1-4H3.
What are the key properties of 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 419.95 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19641500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).