3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

C31H27F9N8O2 — CID 142362358

IUPAC3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.CC(F)(F)c1nnc2ccc(-c3ccc(COC(F)(F)F)cc3)nn12.FCCc1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C15H11F5N4O.C14H10F4N4O.C2H6/c1-14(16,17)13-22-21-12-7-6-11(23-24(12)13)10-4-2-9(3-5-10)8-25-15(18,19)20;15-6-5-12-20-21-13-7-19-11(8-22(12)13)9-1-3-10(4-2-9)23-14(16,17)18;1-2/h2-7H,8H2,1H3;1-4,7-8H,5-6H2;1-2H3
InChIKeyHMMVXGLPHXHHEJ-UHFFFAOYSA-N
MW714.59 g/mol
LogP8.17
Rot. Bonds8

About 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 142362358) has the molecular formula C31H27F9N8O2 and a molecular weight of 714.59 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID142362358
Molecular FormulaC31H27F9N8O2
Molecular Weight714.59 g/mol
Exact Mass714.21
IUPAC Name3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.CC(F)(F)c1nnc2ccc(-c3ccc(COC(F)(F)F)cc3)nn12.FCCc1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C15H11F5N4O.C14H10F4N4O.C2H6/c1-14(16,17)13-22-21-12-7-6-11(23-24(12)13)10-4-2-9(3-5-10)8-25-15(18,19)20;15-6-5-12-20-21-13-7-19-11(8-22(12)13)9-1-3-10(4-2-9)23-14(16,17)18;1-2/h2-7H,8H2,1H3;1-4,7-8H,5-6H2;1-2H3
InChIKeyHMMVXGLPHXHHEJ-UHFFFAOYSA-N
XLogP8.17
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

E-2212
CID 46854987
7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
Ksq-4279
CID 150782011
Methyl substituted pyrazole, 27
CID 23648674
Methyl substituted pyrazole, 28
CID 23648676
US10399985, Example 36
CID 118288233
4-(Azetidin-1-yl)-5-[5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181996
3-(4-Propan-2-yloxyphenyl)-6-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179257
3,6-Bis(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 134179263
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 142362358) is 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is CC.CC(F)(F)c1nnc2ccc(-c3ccc(COC(F)(F)F)cc3)nn12.FCCc1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is HMMVXGLPHXHHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O.C14H10F4N4O.C2H6/c1-14(16,17)13-22-21-12-7-6-11(23-24(12)13)10-4-2-9(3-5-10)8-25-15(18,19)20;15-6-5-12-20-21-13-7-19-11(8-22(12)13)9-1-3-10(4-2-9)23-14(16,17)18;1-2/h2-7H,8H2,1H3;1-4,7-8H,5-6H2;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 714.59 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxymethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(2-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 142362358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).