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

C18H13Cl3FN3O2S — CID 2738967

IUPACethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1SCc1c(F)cccc1Cl
InChIInChI=1S/C18H13Cl3FN3O2S/c1-2-27-18(26)16-17(28-9-13-14(21)4-3-5-15(13)22)25(24-23-16)12-7-10(19)6-11(20)8-12/h3-8H,2,9H2,1H3
InChIKeyLTFIOEAQNPLYGF-UHFFFAOYSA-N
MW460.75 g/mol
LogP5.84
Rot. Bonds6

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

ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate (PubChem CID 2738967) has the molecular formula C18H13Cl3FN3O2S and a molecular weight of 460.75 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate
PubChem CID2738967
Molecular FormulaC18H13Cl3FN3O2S
Molecular Weight460.75 g/mol
Exact Mass458.98
IUPAC Nameethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1SCc1c(F)cccc1Cl
InChIInChI=1S/C18H13Cl3FN3O2S/c1-2-27-18(26)16-17(28-9-13-14(21)4-3-5-15(13)22)25(24-23-16)12-7-10(19)6-11(20)8-12/h3-8H,2,9H2,1H3
InChIKeyLTFIOEAQNPLYGF-UHFFFAOYSA-N
XLogP5.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate (CID 2738967) is ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1SCc1c(F)cccc1Cl.
What is the InChIKey of ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is LTFIOEAQNPLYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3FN3O2S/c1-2-27-18(26)16-17(28-9-13-14(21)4-3-5-15(13)22)25(24-23-16)12-7-10(19)6-11(20)8-12/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate?
ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 460.75 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 2738967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).