3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

C18H14ClFN4O2S — CID 42687752

IUPAC3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccc(Cl)cc3)n2N1Cc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN4O2S/c19-13-3-7-15(8-4-13)26-10-16-21-22-18-24(16)23(17(25)11-27-18)9-12-1-5-14(20)6-2-12/h1-8H,9-11H2
InChIKeyNMBJJIKPBCHVJU-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.42
Rot. Bonds5

About 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (PubChem CID 42687752) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
PubChem CID42687752
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccc(Cl)cc3)n2N1Cc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN4O2S/c19-13-3-7-15(8-4-13)26-10-16-21-22-18-24(16)23(17(25)11-27-18)9-12-1-5-14(20)6-2-12/h1-8H,9-11H2
InChIKeyNMBJJIKPBCHVJU-UHFFFAOYSA-N
XLogP3.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (CID 42687752) is 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is O=C1CSc2nnc(COc3ccc(Cl)cc3)n2N1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The InChIKey is NMBJJIKPBCHVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c19-13-3-7-15(8-4-13)26-10-16-21-22-18-24(16)23(17(25)11-27-18)9-12-1-5-14(20)6-2-12/h1-8H,9-11H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one has a molecular weight of 404.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is sourced from PubChem (CID 42687752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).