3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C46H39F13N12O3 — CID 142362304

IUPAC3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.COC(C)(C)c1ccc(-c2cn3c(C(C)F)nnc3cn2)cc1.Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(OC(F)(F)F)ccc1-c1cn2c(C(F)F)nnc2cn1
InChIInChI=1S/C17H19FN4O.C14H8F6N4O.C13H6F6N4O.C2H6/c1-11(18)16-21-20-15-9-19-14(10-22(15)16)12-5-7-13(8-6-12)17(2,3)23-4;1-7-2-3-8(25-14(18,19)20)6-9(7)10-4-5-11-21-22-12(13(15,16)17)24(11)23-10;14-8-3-6(24-13(17,18)19)1-2-7(8)9-5-23-10(4-20-9)21-22-12(23)11(15)16;1-2/h5-11H,1-4H3;2-6H,1H3;1-5,11H;1-2H3
InChIKeyNNNHTVARPYDZQA-UHFFFAOYSA-N
MW1054.87 g/mol
LogP12.51
Rot. Bonds9

About 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362304) has the molecular formula C46H39F13N12O3 and a molecular weight of 1054.87 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362304
Molecular FormulaC46H39F13N12O3
Molecular Weight1054.87 g/mol
Exact Mass1054.31
IUPAC Name3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.COC(C)(C)c1ccc(-c2cn3c(C(C)F)nnc3cn2)cc1.Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(OC(F)(F)F)ccc1-c1cn2c(C(F)F)nnc2cn1
InChIInChI=1S/C17H19FN4O.C14H8F6N4O.C13H6F6N4O.C2H6/c1-11(18)16-21-20-15-9-19-14(10-22(15)16)12-5-7-13(8-6-12)17(2,3)23-4;1-7-2-3-8(25-14(18,19)20)6-9(7)10-4-5-11-21-22-12(13(15,16)17)24(11)23-10;14-8-3-6(24-13(17,18)19)1-2-7(8)9-5-23-10(4-20-9)21-22-12(23)11(15)16;1-2/h5-11H,1-4H3;2-6H,1H3;1-5,11H;1-2H3
InChIKeyNNNHTVARPYDZQA-UHFFFAOYSA-N
XLogP12.51
TPSA156.93 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.87
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
3-(3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879518
3-(4-fluoro-3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879519
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-7-methoxy-5H-imidazo[2,1-a]isoindole
CID 69670742
2-(6-Methoxynaphthalen-1-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127034761
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-8-methoxy-5H-imidazo[2,1-a]isoindole
CID 69671049
US9884868, Example 262''
CID 122510680
2-(4-Methoxyphenyl)-1-methyl-6-phenyl-7-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710919
3-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine
CID 145974831

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362304) is 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC.COC(C)(C)c1ccc(-c2cn3c(C(C)F)nnc3cn2)cc1.Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(OC(F)(F)F)ccc1-c1cn2c(C(F)F)nnc2cn1.
What is the InChIKey of 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NNNHTVARPYDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O.C14H8F6N4O.C13H6F6N4O.C2H6/c1-11(18)16-21-20-15-9-19-14(10-22(15)16)12-5-7-13(8-6-12)17(2,3)23-4;1-7-2-3-8(25-14(18,19)20)6-9(7)10-4-5-11-21-22-12(13(15,16)17)24(11)23-10;14-8-3-6(24-13(17,18)19)1-2-7(8)9-5-23-10(4-20-9)21-22-12(23)11(15)16;1-2/h5-11H,1-4H3;2-6H,1H3;1-5,11H;1-2H3.
What are the key properties of 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 1054.87 g/mol, XLogP of 12.51, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[2-methyl-5-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).