3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol

C74H49F25N22O11 — CID 161451549

About 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol

3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol (PubChem CID 161451549) has the molecular formula C74H49F25N22O11 and a molecular weight of 1897.30 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol
• PubChem CID: 161451549
• Molecular Formula: C74H49F25N22O11
• Molecular Weight: 1897.30 g/mol
• Exact Mass: 1896.36
• IUPAC Name: 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol
• SMILES: CC(F)(F)c1nnc2c(C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2c(C(N)=O)cc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2cc(C(=O)O)c(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2cc(CO)c(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2cnc(-c3ccc(COC(F)(F)F)nc3)cn12
• InChI: InChI=1S/C15H10F5N5O2.2C15H9F5N4O3.C15H11F5N4O2.C14H10F5N5O/c1-14(16,17)13-23-22-12-9(11(21)26)6-10(24-25(12)13)7-2-4-8(5-3-7)27-15(18,19)20;1-14(16,17)13-22-21-10-6-9(12(25)26)11(23-24(10)13)7-2-4-8(5-3-7)27-15(18,19)20;1-14(16,17)13-22-21-11-9(12(25)26)6-10(23-24(11)13)7-2-4-8(5-3-7)27-15(18,19)20;1-14(16,17)13-22-21-11-6-9(7-25)12(23-24(11)13)8-2-4-10(5-3-8)26-15(18,19)20;1-13(15,16)12-23-22-11-5-21-10(6-24(11)12)8-2-3-9(20-4-8)7-25-14(17,18)19/h2-6H,1H3,(H2,21,26);2*2-6H,1H3,(H,25,26);2-6,25H,7H2,1H3;2-6H,7H2,1H3
• InChIKey: WAPDVBAASVEDOM-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 412.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.30
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol?

The IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol (CID 161451549) is 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol.

What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol?

The canonical SMILES for 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol is CC(F)(F)c1nnc2c(C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2c(C(N)=O)cc(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2cc(C(=O)O)c(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2cc(CO)c(-c3ccc(OC(F)(F)F)cc3)nn12.CC(F)(F)c1nnc2cnc(-c3ccc(COC(F)(F)F)nc3)cn12.

What is the InChIKey of 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol?

The InChIKey is WAPDVBAASVEDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N5O2.2C15H9F5N4O3.C15H11F5N4O2.C14H10F5N5O/c1-14(16,17)13-23-22-12-9(11(21)26)6-10(24-25(12)13)7-2-4-8(5-3-7)27-15(18,19)20;1-14(16,17)13-22-21-10-6-9(12(25)26)11(23-24(10)13)7-2-4-8(5-3-7)27-15(18,19)20;1-14(16,17)13-22-21-11-9(12(25)26)6-10(23-24(11)13)7-2-4-8(5-3-7)27-15(18,19)20;1-14(16,17)13-22-21-11-6-9(7-25)12(23-24(11)13)8-2-4-10(5-3-8)26-15(18,19)20;1-13(15,16)12-23-22-11-5-21-10(6-24(11)12)8-2-3-9(20-4-8)7-25-14(17,18)19/h2-6H,1H3,(H2,21,26);2*2-6H,1H3,(H,25,26);2-6,25H,7H2,1H3;2-6H,7H2,1H3.

What are the key properties of 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol?

3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol has a molecular weight of 1897.30 g/mol, XLogP of 16.53, 20 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol is sourced from PubChem (CID 161451549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).