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

C33H25F6N9O2 — CID 142362351

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

3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 142362351) has the molecular formula C33H25F6N9O2 and a molecular weight of 693.61 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 142362351
• Molecular Formula: C33H25F6N9O2
• Molecular Weight: 693.61 g/mol
• Exact Mass: 693.20
• IUPAC Name: 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCO4)n3n2)cc1.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CC1
• InChI: InChI=1S/C17H15F3N4O2.C16H10F3N5/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;17-16(18,19)14-22-21-13-6-5-12(23-24(13)14)10-1-3-11(4-2-10)15(9-20)7-8-15/h3-8,13H,1-2,9-10H2;1-6H,7-8H2
• InChIKey: FBFABADVSWCESU-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 128.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.61
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 142362351) is 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCO4)n3n2)cc1.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CC1.

What is the InChIKey of 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is FBFABADVSWCESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2.C16H10F3N5/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;17-16(18,19)14-22-21-13-6-5-12(23-24(13)14)10-1-3-11(4-2-10)15(9-20)7-8-15/h3-8,13H,1-2,9-10H2;1-6H,7-8H2.

What are the key properties of 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?

3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 693.61 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142362351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).