6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C12H9F3N4OS — CID 755849

IUPAC6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1
InChIInChI=1S/C12H9F3N4OS/c1-20-8-4-2-7(3-5-8)9-6-21-11-17-16-10(12(13,14)15)19(11)18-9/h2-5H,6H2,1H3
InChIKeyQUPOLIBTPUFHRA-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.66
Rot. Bonds2

About 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 755849) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID755849
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1
InChIInChI=1S/C12H9F3N4OS/c1-20-8-4-2-7(3-5-8)9-6-21-11-17-16-10(12(13,14)15)19(11)18-9/h2-5H,6H2,1H3
InChIKeyQUPOLIBTPUFHRA-UHFFFAOYSA-N
XLogP2.66
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 755849) is 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is QUPOLIBTPUFHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c1-20-8-4-2-7(3-5-8)9-6-21-11-17-16-10(12(13,14)15)19(11)18-9/h2-5H,6H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 314.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 755849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).