3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11F3N4S — CID 1235396

IUPAC3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nnc3sc(-c4cccc(C(F)(F)F)c4)nn23)c1
InChIInChI=1S/C17H11F3N4S/c1-10-4-2-5-11(8-10)14-21-22-16-24(14)23-15(25-16)12-6-3-7-13(9-12)17(18,19)20/h2-9H,1H3
InChIKeyUHEWCAVMFKOLDD-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.85
Rot. Bonds2

About 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1235396) has the molecular formula C17H11F3N4S and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1235396
Molecular FormulaC17H11F3N4S
Molecular Weight360.36 g/mol
Exact Mass360.07
IUPAC Name3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nnc3sc(-c4cccc(C(F)(F)F)c4)nn23)c1
InChIInChI=1S/C17H11F3N4S/c1-10-4-2-5-11(8-10)14-21-22-16-24(14)23-15(25-16)12-6-3-7-13(9-12)17(18,19)20/h2-9H,1H3
InChIKeyUHEWCAVMFKOLDD-UHFFFAOYSA-N
XLogP4.85
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1235396) is 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cccc(-c2nnc3sc(-c4cccc(C(F)(F)F)c4)nn23)c1.
What is the InChIKey of 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UHEWCAVMFKOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4S/c1-10-4-2-5-11(8-10)14-21-22-16-24(14)23-15(25-16)12-6-3-7-13(9-12)17(18,19)20/h2-9H,1H3.
What are the key properties of 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 360.36 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1235396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).