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

C19H17Cl3FN3OS — CID 19640763

IUPAC3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C19H17Cl3FN3OS/c1-3-26-18(11(2)27-17-7-5-13(23)9-16(17)22)24-25-19(26)28-10-12-4-6-14(20)15(21)8-12/h4-9,11H,3,10H2,1-2H3
InChIKeyQQXHBAWSKHZTJT-UHFFFAOYSA-N
MW460.79 g/mol
LogP6.83
Rot. Bonds7

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

3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 19640763) has the molecular formula C19H17Cl3FN3OS and a molecular weight of 460.79 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID19640763
Molecular FormulaC19H17Cl3FN3OS
Molecular Weight460.79 g/mol
Exact Mass459.01
IUPAC Name3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C19H17Cl3FN3OS/c1-3-26-18(11(2)27-17-7-5-13(23)9-16(17)22)24-25-19(26)28-10-12-4-6-14(20)15(21)8-12/h4-9,11H,3,10H2,1-2H3
InChIKeyQQXHBAWSKHZTJT-UHFFFAOYSA-N
XLogP6.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19640865
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640767
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 17268569
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19640826
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19637599
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19635186

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 19640763) is 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)Oc1ccc(F)cc1Cl.
What is the InChIKey of 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is QQXHBAWSKHZTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3FN3OS/c1-3-26-18(11(2)27-17-7-5-13(23)9-16(17)22)24-25-19(26)28-10-12-4-6-14(20)15(21)8-12/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 460.79 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19640763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).