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

C30H17F10N9O2 — CID 142362474

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

6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 142362474) has the molecular formula C30H17F10N9O2 and a molecular weight of 725.51 g/mol. Its IUPAC name is 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 142362474
• Molecular Formula: C30H17F10N9O2
• Molecular Weight: 725.51 g/mol
• Exact Mass: 725.13
• IUPAC Name: 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: COc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
• InChI: InChI=1S/C17H12F3N5O.C13H5F7N4O/c1-26-13-8-10(16(9-21)6-7-16)2-3-11(13)12-4-5-14-22-23-15(17(18,19)20)25(14)24-12;14-8-5-6(25-13(18,19)20)1-2-7(8)9-3-4-10-21-22-11(12(15,16)17)24(10)23-9/h2-5,8H,6-7H2,1H3;1-5H
• InChIKey: MOMJHLJKVRBDKT-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 128.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.51
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 142362474) is 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is COc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.

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

The InChIKey is MOMJHLJKVRBDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O.C13H5F7N4O/c1-26-13-8-10(16(9-21)6-7-16)2-3-11(13)12-4-5-14-22-23-15(17(18,19)20)25(14)24-12;14-8-5-6(25-13(18,19)20)1-2-7(8)9-3-4-10-21-22-11(12(15,16)17)24(10)23-9/h2-5,8H,6-7H2,1H3;1-5H.

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

6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 725.51 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142362474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).