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

C18H16Cl2FN3OS — CID 17262390

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCC(Oc1cccc(Cl)c1)c1nnc(SCc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C18H16Cl2FN3OS/c1-11(25-15-5-3-4-13(19)8-15)17-22-23-18(24(17)2)26-10-12-6-7-14(21)9-16(12)20/h3-9,11H,10H2,1-2H3
InChIKeyRJZWZHFDTZUVDZ-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.69
Rot. Bonds6

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

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 17262390) has the molecular formula C18H16Cl2FN3OS and a molecular weight of 412.32 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
PubChem CID17262390
Molecular FormulaC18H16Cl2FN3OS
Molecular Weight412.32 g/mol
Exact Mass411.04
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCC(Oc1cccc(Cl)c1)c1nnc(SCc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C18H16Cl2FN3OS/c1-11(25-15-5-3-4-13(19)8-15)17-22-23-18(24(17)2)26-10-12-6-7-14(21)9-16(12)20/h3-9,11H,10H2,1-2H3
InChIKeyRJZWZHFDTZUVDZ-UHFFFAOYSA-N
XLogP5.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole (CID 17262390) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole is CC(Oc1cccc(Cl)c1)c1nnc(SCc2ccc(F)cc2Cl)n1C.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is RJZWZHFDTZUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3OS/c1-11(25-15-5-3-4-13(19)8-15)17-22-23-18(24(17)2)26-10-12-6-7-14(21)9-16(12)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 412.32 g/mol, XLogP of 5.69, 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-(3-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17262390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).