6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C19H14F4N4O — CID 126658511

About 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126658511) has the molecular formula C19H14F4N4O and a molecular weight of 390.34 g/mol. Its IUPAC name is 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 126658511
• Molecular Formula: C19H14F4N4O
• Molecular Weight: 390.34 g/mol
• Exact Mass: 390.11
• IUPAC Name: 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CC1=CC(c2cc(F)ccc2Oc2ccc3nnc(C(F)(F)F)n3n2)CC=C1
• InChI: InChI=1S/C19H14F4N4O/c1-11-3-2-4-12(9-11)14-10-13(20)5-6-15(14)28-17-8-7-16-24-25-18(19(21,22)23)27(16)26-17/h2-3,5-10,12H,4H2,1H3
• InChIKey: DEMCWNHYTFMBCZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 52.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.34
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 126658511) is 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC1=CC(c2cc(F)ccc2Oc2ccc3nnc(C(F)(F)F)n3n2)CC=C1.

What is the InChIKey of 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is DEMCWNHYTFMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O/c1-11-3-2-4-12(9-11)14-10-13(20)5-6-15(14)28-17-8-7-16-24-25-18(19(21,22)23)27(16)26-17/h2-3,5-10,12H,4H2,1H3.

What are the key properties of 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 390.34 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-fluoro-2-(3-methylcyclohexa-2,4-dien-1-yl)phenoxy]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126658511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).