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

C20H20Cl2FN3OS — CID 43868036

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(Oc1ccccc1F)c1nnc(SCc2ccc(Cl)cc2Cl)n1C(C)C
InChIInChI=1S/C20H20Cl2FN3OS/c1-12(2)26-19(13(3)27-18-7-5-4-6-17(18)23)24-25-20(26)28-11-14-8-9-15(21)10-16(14)22/h4-10,12-13H,11H2,1-3H3
InChIKeyWVGJUGWFRMIHBK-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.74
Rot. Bonds7

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 43868036) has the molecular formula C20H20Cl2FN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID43868036
Molecular FormulaC20H20Cl2FN3OS
Molecular Weight440.37 g/mol
Exact Mass439.07
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(Oc1ccccc1F)c1nnc(SCc2ccc(Cl)cc2Cl)n1C(C)C
InChIInChI=1S/C20H20Cl2FN3OS/c1-12(2)26-19(13(3)27-18-7-5-4-6-17(18)23)24-25-20(26)28-11-14-8-9-15(21)10-16(14)22/h4-10,12-13H,11H2,1-3H3
InChIKeyWVGJUGWFRMIHBK-UHFFFAOYSA-N
XLogP6.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2,5-dichlorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868113
3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43868046
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19635411
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867980
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
N-(4-acetamidophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868054
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868124
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 43868006
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole (CID 43868036) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole is CC(Oc1ccccc1F)c1nnc(SCc2ccc(Cl)cc2Cl)n1C(C)C.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is WVGJUGWFRMIHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3OS/c1-12(2)26-19(13(3)27-18-7-5-4-6-17(18)23)24-25-20(26)28-11-14-8-9-15(21)10-16(14)22/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 440.37 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 43868036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).