3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

C45H28F13N13O — CID 142362378

About 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 142362378) has the molecular formula C45H28F13N13O and a molecular weight of 1013.78 g/mol. Its IUPAC name is 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 142362378
• Molecular Formula: C45H28F13N13O
• Molecular Weight: 1013.78 g/mol
• Exact Mass: 1013.23
• IUPAC Name: 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: FC(F)(F)Oc1ccc(-c2ccc3nnc(C4(F)CC4)n3n2)cc1.FC(F)(F)c1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CCC1
• InChI: InChI=1S/C17H12F3N5.C15H10F4N4O.C13H6F6N4/c18-17(19,20)15-23-22-14-7-6-13(24-25(14)15)11-2-4-12(5-3-11)16(10-21)8-1-9-16;16-14(7-8-14)13-21-20-12-6-5-11(22-23(12)13)9-1-3-10(4-2-9)24-15(17,18)19;14-12(15,16)8-3-1-7(2-4-8)9-6-23-10(5-20-9)21-22-11(23)13(17,18)19/h2-7H,1,8-9H2;1-6H,7-8H2;1-6H
• InChIKey: CDMPCKJNLVOWCX-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 162.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.78
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 142362378) is 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

What is the SMILES notation for 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The canonical SMILES for 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C4(F)CC4)n3n2)cc1.FC(F)(F)c1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1.N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CCC1.

What is the InChIKey of 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is CDMPCKJNLVOWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5.C15H10F4N4O.C13H6F6N4/c18-17(19,20)15-23-22-14-7-6-13(24-25(14)15)11-2-4-12(5-3-11)16(10-21)8-1-9-16;16-14(7-8-14)13-21-20-12-6-5-11(22-23(12)13)9-1-3-10(4-2-9)24-15(17,18)19;14-12(15,16)8-3-1-7(2-4-8)9-6-23-10(5-20-9)21-22-11(23)13(17,18)19/h2-7H,1,8-9H2;1-6H,7-8H2;1-6H.

What are the key properties of 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?

3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 1013.78 g/mol, XLogP of 11.23, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-fluorocyclopropyl)-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]cyclobutane-1-carbonitrile;3-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 142362378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).