6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C20H15F3N4O — CID 156533231

IUPAC6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccccc1Oc1ccc(-c2ccc3nnc(CC(F)(F)F)n3n2)cc1
InChIInChI=1S/C20H15F3N4O/c1-13-4-2-3-5-17(13)28-15-8-6-14(7-9-15)16-10-11-18-24-25-19(27(18)26-16)12-20(21,22)23/h2-11H,12H2,1H3
InChIKeyVHRAKAMNKHOSCZ-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.00
Rot. Bonds4

About 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 156533231) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID156533231
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccccc1Oc1ccc(-c2ccc3nnc(CC(F)(F)F)n3n2)cc1
InChIInChI=1S/C20H15F3N4O/c1-13-4-2-3-5-17(13)28-15-8-6-14(7-9-15)16-10-11-18-24-25-19(27(18)26-16)12-20(21,22)23/h2-11H,12H2,1H3
InChIKeyVHRAKAMNKHOSCZ-UHFFFAOYSA-N
XLogP5.00
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 156533231) is 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccccc1Oc1ccc(-c2ccc3nnc(CC(F)(F)F)n3n2)cc1.
What is the InChIKey of 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VHRAKAMNKHOSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-13-4-2-3-5-17(13)28-15-8-6-14(7-9-15)16-10-11-18-24-25-19(27(18)26-16)12-20(21,22)23/h2-11H,12H2,1H3.
What are the key properties of 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 384.36 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylphenoxy)phenyl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 156533231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).