3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C33H31F9N8O4 — CID 142362438

IUPAC3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.COCc1cc(-c2ccc3nnc(C(F)F)n3n2)ccc1OC(F)(F)F.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)F)n2n1
InChIInChI=1S/C16H14F4N4O2.C15H11F5N4O2.C2H6/c1-9(17)15-22-21-14-6-5-13(23-24(14)15)12-4-3-11(26-16(18,19)20)7-10(12)8-25-2;1-25-7-9-6-8(2-4-11(9)26-15(18,19)20)10-3-5-12-21-22-14(13(16)17)24(12)23-10;1-2/h3-7,9H,8H2,1-2H3;2-6,13H,7H2,1H3;1-2H3
InChIKeyUCFXNOJHMWIKTL-UHFFFAOYSA-N
MW774.64 g/mol
LogP8.67
Rot. Bonds10

About 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362438) has the molecular formula C33H31F9N8O4 and a molecular weight of 774.64 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362438
Molecular FormulaC33H31F9N8O4
Molecular Weight774.64 g/mol
Exact Mass774.23
IUPAC Name3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.COCc1cc(-c2ccc3nnc(C(F)F)n3n2)ccc1OC(F)(F)F.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)F)n2n1
InChIInChI=1S/C16H14F4N4O2.C15H11F5N4O2.C2H6/c1-9(17)15-22-21-14-6-5-13(23-24(14)15)12-4-3-11(26-16(18,19)20)7-10(12)8-25-2;1-25-7-9-6-8(2-4-11(9)26-15(18,19)20)10-3-5-12-21-22-14(13(16)17)24(12)23-10;1-2/h3-7,9H,8H2,1-2H3;2-6,13H,7H2,1H3;1-2H3
InChIKeyUCFXNOJHMWIKTL-UHFFFAOYSA-N
XLogP8.67
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.64
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

Triazolopyridazine, 18
CID 42647289
Triazolopyridazine, 17
CID 44143459
3-(Difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555623
3-(2,5-Dimethoxyphenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 56664611
6-[3-(Methoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555502
6-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 29090978
10-(4-Methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 10113958
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
6-(3-Fluoro-4-methoxyphenyl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53354554
3-(4-Fluoro-2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53354667

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362438) is 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC.COCc1cc(-c2ccc3nnc(C(F)F)n3n2)ccc1OC(F)(F)F.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)F)n2n1.
What is the InChIKey of 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is UCFXNOJHMWIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O2.C15H11F5N4O2.C2H6/c1-9(17)15-22-21-14-6-5-13(23-24(14)15)12-4-3-11(26-16(18,19)20)7-10(12)8-25-2;1-25-7-9-6-8(2-4-11(9)26-15(18,19)20)10-3-5-12-21-22-14(13(16)17)24(12)23-10;1-2/h3-7,9H,8H2,1-2H3;2-6,13H,7H2,1H3;1-2H3.
What are the key properties of 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 774.64 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).