3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H7Cl4FN4OS — CID 24744616

IUPAC3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)c(Cl)cc1Cl
InChIInChI=1S/C16H7Cl4FN4OS/c17-7-1-2-13(11(20)3-7)26-6-14-24-25-15(22-23-16(25)27-14)8-4-12(21)10(19)5-9(8)18/h1-5H,6H2
InChIKeyOBBGYFGIBNBGCH-UHFFFAOYSA-N
MW464.14 g/mol
LogP6.18
Rot. Bonds4

About 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 24744616) has the molecular formula C16H7Cl4FN4OS and a molecular weight of 464.14 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID24744616
Molecular FormulaC16H7Cl4FN4OS
Molecular Weight464.14 g/mol
Exact Mass461.91
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)c(Cl)cc1Cl
InChIInChI=1S/C16H7Cl4FN4OS/c17-7-1-2-13(11(20)3-7)26-6-14-24-25-15(22-23-16(25)27-14)8-4-12(21)10(19)5-9(8)18/h1-5H,6H2
InChIKeyOBBGYFGIBNBGCH-UHFFFAOYSA-N
XLogP6.18
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.14
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 24744616) is 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OBBGYFGIBNBGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl4FN4OS/c17-7-1-2-13(11(20)3-7)26-6-14-24-25-15(22-23-16(25)27-14)8-4-12(21)10(19)5-9(8)18/h1-5H,6H2.
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 464.14 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 24744616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).