[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone

C18H12F4N4O2S — CID 42688045

IUPAC[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCSc2nnc(COc3ccc(F)cc3F)n21
InChIInChI=1S/C18H12F4N4O2S/c19-11-1-2-15(14(22)8-11)28-9-16-23-24-18-26(16)25(3-4-29-18)17(27)10-5-12(20)7-13(21)6-10/h1-2,5-8H,3-4,9H2
InChIKeyNXZNSTHLJJPNCQ-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.30
Rot. Bonds4

About [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone

[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone (PubChem CID 42688045) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
PubChem CID42688045
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCSc2nnc(COc3ccc(F)cc3F)n21
InChIInChI=1S/C18H12F4N4O2S/c19-11-1-2-15(14(22)8-11)28-9-16-23-24-18-26(16)25(3-4-29-18)17(27)10-5-12(20)7-13(21)6-10/h1-2,5-8H,3-4,9H2
InChIKeyNXZNSTHLJJPNCQ-UHFFFAOYSA-N
XLogP3.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone (CID 42688045) is [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone is O=C(c1cc(F)cc(F)c1)N1CCSc2nnc(COc3ccc(F)cc3F)n21.
What is the InChIKey of [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is NXZNSTHLJJPNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c19-11-1-2-15(14(22)8-11)28-9-16-23-24-18-26(16)25(3-4-29-18)17(27)10-5-12(20)7-13(21)6-10/h1-2,5-8H,3-4,9H2.
What are the key properties of [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone?
[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 424.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 42688045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).