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

C31H25F11N8O3 — CID 142362388

IUPAC3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C15H11F5N4O2.C14H8F6N4O.C2H6/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;1-7-6-8(2-4-10(7)25-14(18,19)20)9-3-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h3-7H,1-2H3;2-6H,1H3;1-2H3
InChIKeyPPVTVNRZMMTGAC-UHFFFAOYSA-N
MW766.57 g/mol
LogP8.85
Rot. Bonds6

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

3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362388) has the molecular formula C31H25F11N8O3 and a molecular weight of 766.57 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362388
Molecular FormulaC31H25F11N8O3
Molecular Weight766.57 g/mol
Exact Mass766.19
IUPAC Name3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C15H11F5N4O2.C14H8F6N4O.C2H6/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;1-7-6-8(2-4-10(7)25-14(18,19)20)9-3-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h3-7H,1-2H3;2-6H,1H3;1-2H3
InChIKeyPPVTVNRZMMTGAC-UHFFFAOYSA-N
XLogP8.85
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.57
LogP ≤ 58.85
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;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine 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-Fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134134170
6-(4-Methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134153469
6-(4-Methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134148275
6-[4-[2-(3,5-Dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16605828
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
3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 3541466
2-(2,4-Dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 3243378
3-(Trifluoromethyl)-6-(p-anisyl)-1,2,4-triazolo[4,3-b]pyridazine
CID 76314856
3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134543541

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;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362388) is 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(F)(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;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PPVTVNRZMMTGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O2.C14H8F6N4O.C2H6/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;1-7-6-8(2-4-10(7)25-14(18,19)20)9-3-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h3-7H,1-2H3;2-6H,1H3;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;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1,1-difluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 766.57 g/mol, XLogP of 8.85, 6 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;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).