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

C32H28F10N8O3 — CID 142362488

IUPAC3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.COCc1cc(-c2ccc3nnc(C(C)(F)F)n3n2)ccc1OC(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C16H13F5N4O2.C14H9F5N4O.C2H6/c1-15(17,18)14-23-22-13-6-4-11(24-25(13)14)9-3-5-12(27-16(19,20)21)10(7-9)8-26-2;1-7-6-8(24-14(17,18)19)2-3-9(7)10-4-5-11-20-21-13(12(15)16)23(11)22-10;1-2/h3-7H,8H2,1-2H3;2-6,12H,1H3;1-2H3
InChIKeyKFWDKIFEWFRQQB-UHFFFAOYSA-N
MW762.61 g/mol
LogP8.91
Rot. Bonds8

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

3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (PubChem CID 142362488) has the molecular formula C32H28F10N8O3 and a molecular weight of 762.61 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
PubChem CID142362488
Molecular FormulaC32H28F10N8O3
Molecular Weight762.61 g/mol
Exact Mass762.21
IUPAC Name3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.COCc1cc(-c2ccc3nnc(C(C)(F)F)n3n2)ccc1OC(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C16H13F5N4O2.C14H9F5N4O.C2H6/c1-15(17,18)14-23-22-13-6-4-11(24-25(13)14)9-3-5-12(27-16(19,20)21)10(7-9)8-26-2;1-7-6-8(24-14(17,18)19)2-3-9(7)10-4-5-11-20-21-13(12(15)16)23(11)22-10;1-2/h3-7H,8H2,1-2H3;2-6,12H,1H3;1-2H3
InChIKeyKFWDKIFEWFRQQB-UHFFFAOYSA-N
XLogP8.91
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

3-(4-Methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2212299
2-Methyl-5-{4-[(3-methylbenzyl)oxy]phenyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 7341291
2-Methyl-5-{4-[(2-methylbenzyl)oxy]phenyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057486
3-(4-Methoxy-3-methylphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 145955533
6-(3,4-Dimethoxyphenyl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 44194642
3-(Difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555623
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (CID 142362488) is 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is CC.COCc1cc(-c2ccc3nnc(C(C)(F)F)n3n2)ccc1OC(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The InChIKey is KFWDKIFEWFRQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O2.C14H9F5N4O.C2H6/c1-15(17,18)14-23-22-13-6-4-11(24-25(13)14)9-3-5-12(27-16(19,20)21)10(7-9)8-26-2;1-7-6-8(24-14(17,18)19)2-3-9(7)10-4-5-11-20-21-13(12(15)16)23(11)22-10;1-2/h3-7H,8H2,1-2H3;2-6,12H,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane has a molecular weight of 762.61 g/mol, XLogP of 8.91, 8 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-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is sourced from PubChem (CID 142362488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).