6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C18H14F2N4O2S — CID 5163675

IUPAC6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)Oc1ccc(C2=Nn3c(COc4ccccc4)nnc3SC2)cc1
InChIInChI=1S/C18H14F2N4O2S/c19-17(20)26-14-8-6-12(7-9-14)15-11-27-18-22-21-16(24(18)23-15)10-25-13-4-2-1-3-5-13/h1-9,17H,10-11H2
InChIKeyIJDOHRWDKSBZGN-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.82
Rot. Bonds6

About 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 5163675) has the molecular formula C18H14F2N4O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID5163675
Molecular FormulaC18H14F2N4O2S
Molecular Weight388.40 g/mol
Exact Mass388.08
IUPAC Name6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)Oc1ccc(C2=Nn3c(COc4ccccc4)nnc3SC2)cc1
InChIInChI=1S/C18H14F2N4O2S/c19-17(20)26-14-8-6-12(7-9-14)15-11-27-18-22-21-16(24(18)23-15)10-25-13-4-2-1-3-5-13/h1-9,17H,10-11H2
InChIKeyIJDOHRWDKSBZGN-UHFFFAOYSA-N
XLogP3.82
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 5163675) is 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is FC(F)Oc1ccc(C2=Nn3c(COc4ccccc4)nnc3SC2)cc1.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IJDOHRWDKSBZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S/c19-17(20)26-14-8-6-12(7-9-14)15-11-27-18-22-21-16(24(18)23-15)10-25-13-4-2-1-3-5-13/h1-9,17H,10-11H2.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 388.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 5163675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).