6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane

C31H26F10N8O — CID 142362500

IUPAC6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC(F)(F)Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C15H11F5N4O.C14H9F5N4.C2H6/c1-14(16,17)8-13-22-21-12-7-6-11(23-24(12)13)9-2-4-10(5-3-9)25-15(18,19)20;1-13(15,16)9-4-2-8(3-5-9)10-6-7-11-20-21-12(14(17,18)19)23(11)22-10;1-2/h2-7H,8H2,1H3;2-7H,1H3;1-2H3
InChIKeyPEBGENWNTDKAAZ-UHFFFAOYSA-N
MW716.58 g/mol
LogP8.84
Rot. Bonds6

About 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane

6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (PubChem CID 142362500) has the molecular formula C31H26F10N8O and a molecular weight of 716.58 g/mol. Its IUPAC name is 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.

Molecular Properties

Compound Name6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
PubChem CID142362500
Molecular FormulaC31H26F10N8O
Molecular Weight716.58 g/mol
Exact Mass716.21
IUPAC Name6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC(F)(F)Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C15H11F5N4O.C14H9F5N4.C2H6/c1-14(16,17)8-13-22-21-12-7-6-11(23-24(12)13)9-2-4-10(5-3-9)25-15(18,19)20;1-13(15,16)9-4-2-8(3-5-9)10-6-7-11-20-21-12(14(17,18)19)23(11)22-10;1-2/h2-7H,8H2,1H3;2-7H,1H3;1-2H3
InChIKeyPEBGENWNTDKAAZ-UHFFFAOYSA-N
XLogP8.84
TPSA95.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.58
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane with MolForge

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Related Compounds

5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
2-(4-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 754731
3,6-Bis(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 1968501
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905973
3-(2,3-Difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 131954513
6-(4-Ethylphenyl)-3-methyl-1-phenyl-4-[2-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207581
5-(4-Methoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 738352
3-(4-Methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 970725
5-(4-Methoxyphenyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1497083
5-{4-[(2-Fluorobenzyl)oxy]phenyl}-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057488
3-(4-Pyridyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 90670260

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The IUPAC name of 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (CID 142362500) is 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.
What is the SMILES notation for 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The canonical SMILES for 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is CC.CC(F)(F)Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The InChIKey is PEBGENWNTDKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O.C14H9F5N4.C2H6/c1-14(16,17)8-13-22-21-12-7-6-11(23-24(12)13)9-2-4-10(5-3-9)25-15(18,19)20;1-13(15,16)9-4-2-8(3-5-9)10-6-7-11-20-21-12(14(17,18)19)23(11)22-10;1-2/h2-7H,8H2,1H3;2-7H,1H3;1-2H3.
What are the key properties of 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane has a molecular weight of 716.58 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-difluoroethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is sourced from PubChem (CID 142362500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).