3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

C28H14F11N9O3 — CID 142362361

IUPAC3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESCOC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.N#Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H5F6N5O.C14H9F5N4O2/c15-13(16,17)12-23-22-11-4-3-10(24-25(11)12)9-5-8(26-14(18,19)20)2-1-7(9)6-21;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19/h1-5H;2-7H,1H3
InChIKeyVJQZIJSNUGMXIC-UHFFFAOYSA-N
MW733.46 g/mol
LogP6.97
Rot. Bonds6

About 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 142362361) has the molecular formula C28H14F11N9O3 and a molecular weight of 733.46 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID142362361
Molecular FormulaC28H14F11N9O3
Molecular Weight733.46 g/mol
Exact Mass733.10
IUPAC Name3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESCOC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.N#Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H5F6N5O.C14H9F5N4O2/c15-13(16,17)12-23-22-11-4-3-10(24-25(11)12)9-5-8(26-14(18,19)20)2-1-7(9)6-21;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19/h1-5H;2-7H,1H3
InChIKeyVJQZIJSNUGMXIC-UHFFFAOYSA-N
XLogP6.97
TPSA137.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.46
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile with MolForge

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Related Compounds

3-(Difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555623
3-[Difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555470
10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177882
10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177883
4-[6-[4-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
CID 50905029
6-[2-Methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905540
3-Isopropyl-6-(2-methyl-4-(trifluoromethoxy)phenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905754
4-[6-[2-Methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
CID 50905759
5-(Methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 58118969
3-[6-[2-Methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
CID 58118980
5-(4-Fluoro-3-methoxyphenyl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589881
7-(4-Fluorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 66635550

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 142362361) is 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is COC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.N#Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is VJQZIJSNUGMXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F6N5O.C14H9F5N4O2/c15-13(16,17)12-23-22-11-4-3-10(24-25(11)12)9-5-8(26-14(18,19)20)2-1-7(9)6-21;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19/h1-5H;2-7H,1H3.
What are the key properties of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 733.46 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 142362361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).