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

C18H15ClF3N3OS — CID 19635411

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCC(Oc1ccc(F)cc1F)c1nnc(SCc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C18H15ClF3N3OS/c1-10(26-16-6-5-13(21)8-15(16)22)17-23-24-18(25(17)2)27-9-11-3-4-12(20)7-14(11)19/h3-8,10H,9H2,1-2H3
InChIKeyPEYOFMWZMBNWGN-UHFFFAOYSA-N
MW413.85 g/mol
LogP5.32
Rot. Bonds6

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

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 19635411) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole
PubChem CID19635411
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCC(Oc1ccc(F)cc1F)c1nnc(SCc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C18H15ClF3N3OS/c1-10(26-16-6-5-13(21)8-15(16)22)17-23-24-18(25(17)2)27-9-11-3-4-12(20)7-14(11)19/h3-8,10H,9H2,1-2H3
InChIKeyPEYOFMWZMBNWGN-UHFFFAOYSA-N
XLogP5.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036
ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19640734
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635481
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19640700
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19640702
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17263649
N-cyclohexyl-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305829
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 17307122
3-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17266587
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640763

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole (CID 19635411) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole is CC(Oc1ccc(F)cc1F)c1nnc(SCc2ccc(F)cc2Cl)n1C.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is PEYOFMWZMBNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c1-10(26-16-6-5-13(21)8-15(16)22)17-23-24-18(25(17)2)27-9-11-3-4-12(20)7-14(11)19/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 413.85 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19635411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).