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

C34H34F10N8O3 — CID 142362493

IUPAC3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(C)(F)F)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C15H11F5N4O2.C15H11F5N4O.2C2H6/c1-14(16,17)13-22-21-12-6-5-10(23-24(12)13)9-4-3-8(7-11(9)25-2)26-15(18,19)20;1-8-7-9(3-5-11(8)25-15(18,19)20)10-4-6-12-21-22-13(14(2,16)17)24(12)23-10;2*1-2/h3-7H,1-2H3;3-7H,1-2H3;2*1-2H3
InChIKeyJTIHQIVRLLDWKU-UHFFFAOYSA-N
MW792.68 g/mol
LogP9.97
Rot. Bonds7

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

3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (PubChem CID 142362493) has the molecular formula C34H34F10N8O3 and a molecular weight of 792.68 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
PubChem CID142362493
Molecular FormulaC34H34F10N8O3
Molecular Weight792.68 g/mol
Exact Mass792.26
IUPAC Name3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(C)(F)F)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C15H11F5N4O2.C15H11F5N4O.2C2H6/c1-14(16,17)13-22-21-12-6-5-10(23-24(12)13)9-4-3-8(7-11(9)25-2)26-15(18,19)20;1-8-7-9(3-5-11(8)25-15(18,19)20)10-4-6-12-21-22-13(14(2,16)17)24(12)23-10;2*1-2/h3-7H,1-2H3;3-7H,1-2H3;2*1-2H3
InChIKeyJTIHQIVRLLDWKU-UHFFFAOYSA-N
XLogP9.97
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.68
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

6-(4-Methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53354666
6-(4-Methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134148275
6-[4-(Trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134136057
6-(3-Fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134154021
7-(4-Methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-methylpyrazol-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 53330827
2-(2,4-Dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 3243378
3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134543541
3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134543672
6-[3-(Methoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555502
5-Ethyl-3-(1-ethyl-propyl)-6-(2-methoxy-4-trifluoromethoxy-phenyl)-1-methyl-1H-pyrazolo[3,4-b]pyridine
CID 11235516
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-1-pentan-3-ylpyrazolo[3,4-b]pyrazine
CID 11251323
6-[2-Methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[3,4-b]pyridine
CID 11327258

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (CID 142362493) is 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is CC.CC.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(C)(F)F)n3n2)ccc1OC(F)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The InChIKey is JTIHQIVRLLDWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O2.C15H11F5N4O.2C2H6/c1-14(16,17)13-22-21-12-6-5-10(23-24(12)13)9-4-3-8(7-11(9)25-2)26-15(18,19)20;1-8-7-9(3-5-11(8)25-15(18,19)20)10-4-6-12-21-22-13(14(2,16)17)24(12)23-10;2*1-2/h3-7H,1-2H3;3-7H,1-2H3;2*1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane has a molecular weight of 792.68 g/mol, XLogP of 9.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is sourced from PubChem (CID 142362493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).