3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H11F3N4O2S — CID 51368399

IUPAC3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)(F)c1cccc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c1
InChIInChI=1S/C19H11F3N4O2S/c20-19(21,22)12-4-1-3-11(9-12)14-6-7-15(28-14)13-10-29-18-24-23-17(26(18)25-13)16-5-2-8-27-16/h1-9H,10H2
InChIKeyVYUJGAJZRNAXMG-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.18
Rot. Bonds3

About 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 51368399) has the molecular formula C19H11F3N4O2S and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID51368399
Molecular FormulaC19H11F3N4O2S
Molecular Weight416.38 g/mol
Exact Mass416.06
IUPAC Name3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)(F)c1cccc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c1
InChIInChI=1S/C19H11F3N4O2S/c20-19(21,22)12-4-1-3-11(9-12)14-6-7-15(28-14)13-10-29-18-24-23-17(26(18)25-13)16-5-2-8-27-16/h1-9H,10H2
InChIKeyVYUJGAJZRNAXMG-UHFFFAOYSA-N
XLogP5.18
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 51368399) is 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is FC(F)(F)c1cccc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c1.
What is the InChIKey of 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VYUJGAJZRNAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2S/c20-19(21,22)12-4-1-3-11(9-12)14-6-7-15(28-14)13-10-29-18-24-23-17(26(18)25-13)16-5-2-8-27-16/h1-9H,10H2.
What are the key properties of 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 416.38 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 51368399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).