3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole

C18H15Cl3FN3OS — CID 21166955

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C18H15Cl3FN3OS/c1-2-25-17(9-26-16-8-11(19)6-7-14(16)21)23-24-18(25)27-10-12-13(20)4-3-5-15(12)22/h3-8H,2,9-10H2,1H3
InChIKeyWSVZHAJOPPVAEX-UHFFFAOYSA-N
MW446.76 g/mol
LogP6.27
Rot. Bonds7

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 21166955) has the molecular formula C18H15Cl3FN3OS and a molecular weight of 446.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
PubChem CID21166955
Molecular FormulaC18H15Cl3FN3OS
Molecular Weight446.76 g/mol
Exact Mass445.00
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C18H15Cl3FN3OS/c1-2-25-17(9-26-16-8-11(19)6-7-14(16)21)23-24-18(25)27-10-12-13(20)4-3-5-15(12)22/h3-8H,2,9-10H2,1H3
InChIKeyWSVZHAJOPPVAEX-UHFFFAOYSA-N
XLogP6.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21167065
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21167052
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole
CID 40844365
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenyl)methylsulfinylmethyl]-4-ethyl-1,2,4-triazole
CID 1483495
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole (CID 21166955) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole is CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is WSVZHAJOPPVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3FN3OS/c1-2-25-17(9-26-16-8-11(19)6-7-14(16)21)23-24-18(25)27-10-12-13(20)4-3-5-15(12)22/h3-8H,2,9-10H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 446.76 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 21166955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).