3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol

C36H36F6N8O4 — CID 142362524

IUPAC3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C[C@H]4CCCCO4)n3n2)cc1.OCCCCCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C18H17F3N4O2.C18H19F3N4O2/c19-18(20,21)27-13-6-4-12(5-7-13)15-8-9-16-22-23-17(25(16)24-15)11-14-3-1-2-10-26-14;19-18(20,21)27-14-8-6-13(7-9-14)15-10-11-17-23-22-16(25(17)24-15)5-3-1-2-4-12-26/h4-9,14H,1-3,10-11H2;6-11,26H,1-5,12H2/t14-;/m1./s1
InChIKeyGJBJYQGRCIVHEY-PFEQFJNWSA-N
MW758.72 g/mol
LogP7.59
Rot. Bonds12

About 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol

3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol (PubChem CID 142362524) has the molecular formula C36H36F6N8O4 and a molecular weight of 758.72 g/mol. Its IUPAC name is 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol
PubChem CID142362524
Molecular FormulaC36H36F6N8O4
Molecular Weight758.72 g/mol
Exact Mass758.28
IUPAC Name3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C[C@H]4CCCCO4)n3n2)cc1.OCCCCCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C18H17F3N4O2.C18H19F3N4O2/c19-18(20,21)27-13-6-4-12(5-7-13)15-8-9-16-22-23-17(25(16)24-15)11-14-3-1-2-10-26-14;19-18(20,21)27-14-8-6-13(7-9-14)15-10-11-17-23-22-16(25(17)24-15)5-3-1-2-4-12-26/h4-9,14H,1-3,10-11H2;6-11,26H,1-5,12H2/t14-;/m1./s1
InChIKeyGJBJYQGRCIVHEY-PFEQFJNWSA-N
XLogP7.59
TPSA134.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103238
4-(3-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547714
6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905973
1-[2-(4-Methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol
CID 1441477
6-[4-(Difluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555452
1-[2-(4-Methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
CID 3230027
3-(2,2,2-Trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555550
7-(4-Methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-methylpyrazol-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 53330827
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-[4-(3,3-Difluorocyclobutyl)oxyphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555432

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol?
The IUPAC name of 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol (CID 142362524) is 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol.
What is the SMILES notation for 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol?
The canonical SMILES for 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol is FC(F)(F)Oc1ccc(-c2ccc3nnc(C[C@H]4CCCCO4)n3n2)cc1.OCCCCCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.
What is the InChIKey of 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol?
The InChIKey is GJBJYQGRCIVHEY-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H17F3N4O2.C18H19F3N4O2/c19-18(20,21)27-13-6-4-12(5-7-13)15-8-9-16-22-23-17(25(16)24-15)11-14-3-1-2-10-26-14;19-18(20,21)27-14-8-6-13(7-9-14)15-10-11-17-23-22-16(25(17)24-15)5-3-1-2-4-12-26/h4-9,14H,1-3,10-11H2;6-11,26H,1-5,12H2/t14-;/m1./s1.
What are the key properties of 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol?
3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol has a molecular weight of 758.72 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]hexan-1-ol is sourced from PubChem (CID 142362524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).