(E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride

C53H57ClF15N23O4 — CID 160939067

About (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride

(E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride (PubChem CID 160939067) has the molecular formula C53H57ClF15N23O4 and a molecular weight of 1400.62 g/mol. Its IUPAC name is (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride
• PubChem CID: 160939067
• Molecular Formula: C53H57ClF15N23O4
• Molecular Weight: 1400.62 g/mol
• Exact Mass: 1399.44
• IUPAC Name: (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride
• SMILES: CCCC(CN)CC(=O)OC.CCCC1CC(=O)N(Cc2ccnn3c(C(F)(F)F)nnc23)C1.CN(C)/C=C/c1ccnn2c(C(F)(F)F)nnc12.Cc1ccnn2c(C(F)(F)F)nnc12.Cc1cnn2c(C(F)(F)F)nnc2c1.Cl.O=Cc1ccnn2c(C(F)(F)F)nnc12
• InChI: InChI=1S/C14H16F3N5O.C10H10F3N5.C8H17NO2.C7H3F3N4O.2C7H5F3N4.ClH/c1-2-3-9-6-11(23)21(7-9)8-10-4-5-18-22-12(10)19-20-13(22)14(15,16)17;1-17(2)6-4-7-3-5-14-18-8(7)15-16-9(18)10(11,12)13;1-3-4-7(6-9)5-8(10)11-2;8-7(9,10)6-13-12-5-4(3-15)1-2-11-14(5)6;1-4-2-5-12-13-6(7(8,9)10)14(5)11-3-4;1-4-2-3-11-14-5(4)12-13-6(14)7(8,9)10;/h4-5,9H,2-3,6-8H2,1H3;3-6H,1-2H3;7H,3-6,9H2,1-2H3;1-3H;2*2-3H,1H3;1H/b;6-4+
• InChIKey: GDURDAVJHFCTRX-RPMOBEOSSA-N
• XLogP: 9.17
• TPSA: 308.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.62
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride?

The IUPAC name of (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride (CID 160939067) is (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride.

What is the SMILES notation for (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride?

The canonical SMILES for (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride is CCCC(CN)CC(=O)OC.CCCC1CC(=O)N(Cc2ccnn3c(C(F)(F)F)nnc23)C1.CN(C)/C=C/c1ccnn2c(C(F)(F)F)nnc12.Cc1ccnn2c(C(F)(F)F)nnc12.Cc1cnn2c(C(F)(F)F)nnc2c1.Cl.O=Cc1ccnn2c(C(F)(F)F)nnc12.

What is the InChIKey of (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride?

The InChIKey is GDURDAVJHFCTRX-RPMOBEOSSA-N. The full InChI is InChI=1S/C14H16F3N5O.C10H10F3N5.C8H17NO2.C7H3F3N4O.2C7H5F3N4.ClH/c1-2-3-9-6-11(23)21(7-9)8-10-4-5-18-22-12(10)19-20-13(22)14(15,16)17;1-17(2)6-4-7-3-5-14-18-8(7)15-16-9(18)10(11,12)13;1-3-4-7(6-9)5-8(10)11-2;8-7(9,10)6-13-12-5-4(3-15)1-2-11-14(5)6;1-4-2-5-12-13-6(7(8,9)10)14(5)11-3-4;1-4-2-3-11-14-5(4)12-13-6(14)7(8,9)10;/h4-5,9H,2-3,6-8H2,1H3;3-6H,1-2H3;7H,3-6,9H2,1-2H3;1-3H;2*2-3H,1H3;1H/b;6-4+;;;;;.

What are the key properties of (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride?

(E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride has a molecular weight of 1400.62 g/mol, XLogP of 9.17, 12 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]ethenamine;methyl 3-(aminomethyl)hexanoate;7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-propyl-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methyl]pyrrolidin-2-one;3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carbaldehyde;hydrochloride is sourced from PubChem (CID 160939067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).