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

C18H13ClF2N4O2S — CID 42687770

IUPAC3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccccc3Cl)n2N1Cc1cc(F)ccc1F
InChIInChI=1S/C18H13ClF2N4O2S/c19-13-3-1-2-4-15(13)27-9-16-22-23-18-25(16)24(17(26)10-28-18)8-11-7-12(20)5-6-14(11)21/h1-7H,8-10H2
InChIKeyLLSJYBYHBHQLMO-UHFFFAOYSA-N
MW422.84 g/mol
LogP3.56
Rot. Bonds5

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

3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (PubChem CID 42687770) has the molecular formula C18H13ClF2N4O2S and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
PubChem CID42687770
Molecular FormulaC18H13ClF2N4O2S
Molecular Weight422.84 g/mol
Exact Mass422.04
IUPAC Name3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccccc3Cl)n2N1Cc1cc(F)ccc1F
InChIInChI=1S/C18H13ClF2N4O2S/c19-13-3-1-2-4-15(13)27-9-16-22-23-18-25(16)24(17(26)10-28-18)8-11-7-12(20)5-6-14(11)21/h1-7H,8-10H2
InChIKeyLLSJYBYHBHQLMO-UHFFFAOYSA-N
XLogP3.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (CID 42687770) is 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is O=C1CSc2nnc(COc3ccccc3Cl)n2N1Cc1cc(F)ccc1F.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The InChIKey is LLSJYBYHBHQLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O2S/c19-13-3-1-2-4-15(13)27-9-16-22-23-18-25(16)24(17(26)10-28-18)8-11-7-12(20)5-6-14(11)21/h1-7H,8-10H2.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one has a molecular weight of 422.84 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-5-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is sourced from PubChem (CID 42687770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).