1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C36H34F5N9O2 — CID 142362389

IUPAC1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(F)(F)c1nnc2ccc(-c3ccc(C4(C#N)CC4)cc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCO4)n3n2)cc1
InChIInChI=1S/C17H15F3N4O2.C17H13F2N5.C2H6/c18-17(19,20)26-12-5-3-11(4-6-12)14-7-8-15-21-22-16(24(15)23-14)10-13-2-1-9-25-13;1-16(18,19)15-22-21-14-7-6-13(23-24(14)15)11-2-4-12(5-3-11)17(10-20)8-9-17;1-2/h3-8,13H,1-2,9-10H2;2-7H,8-9H2,1H3;1-2H3
InChIKeyJRTDKCZYBGECMY-UHFFFAOYSA-N
MW719.72 g/mol
LogP7.90
Rot. Bonds7

About 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362389) has the molecular formula C36H34F5N9O2 and a molecular weight of 719.72 g/mol. Its IUPAC name is 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362389
Molecular FormulaC36H34F5N9O2
Molecular Weight719.72 g/mol
Exact Mass719.28
IUPAC Name1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(F)(F)c1nnc2ccc(-c3ccc(C4(C#N)CC4)cc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCO4)n3n2)cc1
InChIInChI=1S/C17H15F3N4O2.C17H13F2N5.C2H6/c18-17(19,20)26-12-5-3-11(4-6-12)14-7-8-15-21-22-16(24(15)23-14)10-13-2-1-9-25-13;1-16(18,19)15-22-21-14-7-6-13(23-24(14)15)11-2-4-12(5-3-11)17(10-20)8-9-17;1-2/h3-8,13H,1-2,9-10H2;2-7H,8-9H2,1H3;1-2H3
InChIKeyJRTDKCZYBGECMY-UHFFFAOYSA-N
XLogP7.90
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.72
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

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
4-[6-[4-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
CID 50905029
4-[6-[2-Methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
CID 50905759
6-(4-Methoxyphenyl)-3-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 68115789
1-[3-Methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 134555439
2-[5-[[6-[4-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]oxolan-2-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 134555457
3-(Oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555519
3-(Oxan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555552
3-(Oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555606
3-(Oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555608
3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 142362307

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362389) is 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC.CC(F)(F)c1nnc2ccc(-c3ccc(C4(C#N)CC4)cc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCO4)n3n2)cc1.
What is the InChIKey of 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JRTDKCZYBGECMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2.C17H13F2N5.C2H6/c18-17(19,20)26-12-5-3-11(4-6-12)14-7-8-15-21-22-16(24(15)23-14)10-13-2-1-9-25-13;1-16(18,19)15-22-21-14-7-6-13(23-24(14)15)11-2-4-12(5-3-11)17(10-20)8-9-17;1-2/h3-8,13H,1-2,9-10H2;2-7H,8-9H2,1H3;1-2H3.
What are the key properties of 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 719.72 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile;ethane;3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).