6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H9F5N4O — CID 157123963

IUPAC6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H9F5N4O/c1-13(15,16)24-9-4-2-8(3-5-9)10-6-7-11-20-21-12(14(17,18)19)23(11)22-10/h2-7H,1H3
InChIKeyKBZKEMJARBDNQX-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.80
Rot. Bonds3

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

6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 157123963) has the molecular formula C14H9F5N4O and a molecular weight of 344.24 g/mol. Its IUPAC name is 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID157123963
Molecular FormulaC14H9F5N4O
Molecular Weight344.24 g/mol
Exact Mass344.07
IUPAC Name6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H9F5N4O/c1-13(15,16)24-9-4-2-8(3-5-9)10-6-7-11-20-21-12(14(17,18)19)23(11)22-10/h2-7H,1H3
InChIKeyKBZKEMJARBDNQX-UHFFFAOYSA-N
XLogP3.80
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 157123963) is 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KBZKEMJARBDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5N4O/c1-13(15,16)24-9-4-2-8(3-5-9)10-6-7-11-20-21-12(14(17,18)19)23(11)22-10/h2-7H,1H3.
What are the key properties of 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 344.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 157123963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).