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

C11H6ClF3N4S — CID 2789849

IUPAC6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C11H6ClF3N4S/c12-7-3-1-6(2-4-7)8-5-20-10-17-16-9(11(13,14)15)19(10)18-8/h1-4H,5H2
InChIKeyZBTGNVRDXSCPED-UHFFFAOYSA-N
MW318.71 g/mol
LogP3.31
Rot. Bonds1

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

6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2789849) has the molecular formula C11H6ClF3N4S and a molecular weight of 318.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2789849
Molecular FormulaC11H6ClF3N4S
Molecular Weight318.71 g/mol
Exact Mass318.00
IUPAC Name6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C11H6ClF3N4S/c12-7-3-1-6(2-4-7)8-5-20-10-17-16-9(11(13,14)15)19(10)18-8/h1-4H,5H2
InChIKeyZBTGNVRDXSCPED-UHFFFAOYSA-N
XLogP3.31
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3561246
6-(4-chlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 700710
6-(2,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4324409
6-(2,4-Difluorophenyl)-3-methyl-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazine
CID 7173995
3-Methyl-6-phenyl-7H-(1,2,4)triazolo(3,4-B)(1,3,4)thiadiazine hydrobromide
CID 24747648
(S)-1-(6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-2-methylpropan-1-amine hydrochloride
CID 24747670
3-(2-chlorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662686
6-(4-chlorophenyl)-3-isopropyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 2969534
6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028245
6-PH-3-(Trifluoromethyl)-7H-(1,2,4)triazolo(3,4-B)(1,3,4)thiadiazine hbr
CID 24747647
6-(3,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 706775

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2789849) is 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ZBTGNVRDXSCPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4S/c12-7-3-1-6(2-4-7)8-5-20-10-17-16-9(11(13,14)15)19(10)18-8/h1-4H,5H2.
What are the key properties of 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 318.71 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2789849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).