tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

C90H100F13N25O16 — CID 159794440

About tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (PubChem CID 159794440) has the molecular formula C90H100F13N25O16 and a molecular weight of 2035.93 g/mol. Its IUPAC name is tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
• PubChem CID: 159794440
• Molecular Formula: C90H100F13N25O16
• Molecular Weight: 2035.93 g/mol
• Exact Mass: 2034.76
• IUPAC Name: tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CC(C)(C)OC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)O)nn2)nn1.O=C(O)Cc1cccc(OC(F)(F)F)c1.[2H]CF
• InChI: InChI=1S/C24H27F3N6O4.C21H22F3N7O3.C20H19F3N6O4.C15H22N6O2.C9H7F3O3.CH3F/c1-23(2,3)37-22(35)19-15-33(32-30-19)12-5-4-8-17-10-11-20(31-29-17)28-21(34)14-16-7-6-9-18(13-16)36-24(25,26)27;1-25-20(33)17-13-31(30-28-17)10-3-2-6-15-8-9-18(29-27-15)26-19(32)12-14-5-4-7-16(11-14)34-21(22,23)24;21-20(22,23)33-15-6-3-4-13(10-15)11-18(30)24-17-8-7-14(25-27-17)5-1-2-9-29-12-16(19(31)32)26-28-29;1-15(2,3)23-14(22)12-10-21(20-18-12)9-5-4-6-11-7-8-13(16)19-17-11;10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14;1-2/h6-7,9-11,13,15H,4-5,8,12,14H2,1-3H3,(H,28,31,34);4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,25,33)(H,26,29,32);3-4,6-8,10,12H,1-2,5,9,11H2,(H,31,32)(H,24,27,30);7-8,10H,4-6,9H2,1-3H3,(H2,16,19);1-4H,5H2,(H,13,14);1H3/i;;;;;1D
• InChIKey: NIZITCARPDRVLV-WTMQMJMGSA-N
• XLogP: 13.95
• TPSA: 532.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2035.93
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?

The IUPAC name of tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (CID 159794440) is tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?

The canonical SMILES for tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CC(C)(C)OC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)O)nn2)nn1.O=C(O)Cc1cccc(OC(F)(F)F)c1.[2H]CF.

What is the InChIKey of tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?

The InChIKey is NIZITCARPDRVLV-WTMQMJMGSA-N. The full InChI is InChI=1S/C24H27F3N6O4.C21H22F3N7O3.C20H19F3N6O4.C15H22N6O2.C9H7F3O3.CH3F/c1-23(2,3)37-22(35)19-15-33(32-30-19)12-5-4-8-17-10-11-20(31-29-17)28-21(34)14-16-7-6-9-18(13-16)36-24(25,26)27;1-25-20(33)17-13-31(30-28-17)10-3-2-6-15-8-9-18(29-27-15)26-19(32)12-14-5-4-7-16(11-14)34-21(22,23)24;21-20(22,23)33-15-6-3-4-13(10-15)11-18(30)24-17-8-7-14(25-27-17)5-1-2-9-29-12-16(19(31)32)26-28-29;1-15(2,3)23-14(22)12-10-21(20-18-12)9-5-4-6-11-7-8-13(16)19-17-11;10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14;1-2/h6-7,9-11,13,15H,4-5,8,12,14H2,1-3H3,(H,28,31,34);4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,25,33)(H,26,29,32);3-4,6-8,10,12H,1-2,5,9,11H2,(H,31,32)(H,24,27,30);7-8,10H,4-6,9H2,1-3H3,(H2,16,19);1-4H,5H2,(H,13,14);1H3/i;;;;;1D.

What are the key properties of tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?

tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid has a molecular weight of 2035.93 g/mol, XLogP of 13.95, 39 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-(6-aminopyridazin-3-yl)butyl]triazole-4-carboxylate;tert-butyl 1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylate;deuterio(fluoro)methane;N-methyl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2-[3-(trifluoromethoxy)phenyl]acetic acid;1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is sourced from PubChem (CID 159794440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).