2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

C56H38F4N24O14 — CID 167610992

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167610992) has the molecular formula C56H38F4N24O14 and a molecular weight of 1347.07 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• PubChem CID: 167610992
• Molecular Formula: C56H38F4N24O14
• Molecular Weight: 1347.07 g/mol
• Exact Mass: 1346.29
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• SMILES: C#Cc1cc(NC(=O)c2cc(N)c3ncnn3n2)c(C(=O)O)cc1F.C=Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.COc1cc(NC(=O)c2ccc3cnnn3n2)c(C(=O)O)cc1F.COc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F
• InChI: InChI=1S/C15H9FN6O3.C14H10FN7O3.C14H10FN5O4.C13H9FN6O4/c1-2-7-3-11(8(15(24)25)4-9(7)16)20-14(23)12-5-10(17)13-18-6-19-22(13)21-12;1-2-6-3-10(7(14(24)25)4-8(6)15)17-13(23)11-5-9(16)12-18-20-21-22(12)19-11;1-24-12-5-11(8(14(22)23)4-9(12)15)17-13(21)10-3-2-7-6-16-19-20(7)18-10;1-24-10-5-9(6(13(22)23)4-7(10)14)15-12(21)8-2-3-11-16-18-19-20(11)17-8/h1,3-6H,17H2,(H,20,23)(H,24,25);2-5H,1,16H2,(H,17,23)(H,24,25);2-6H,1H3,(H,17,21)(H,22,23);2-5H,1H3,(H,15,21)(H,22,23)
• InChIKey: LAVIPDRMVQGQQF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 534.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.07
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167610992) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is C#Cc1cc(NC(=O)c2cc(N)c3ncnn3n2)c(C(=O)O)cc1F.C=Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.COc1cc(NC(=O)c2ccc3cnnn3n2)c(C(=O)O)cc1F.COc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The InChIKey is LAVIPDRMVQGQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN6O3.C14H10FN7O3.C14H10FN5O4.C13H9FN6O4/c1-2-7-3-11(8(15(24)25)4-9(7)16)20-14(23)12-5-10(17)13-18-6-19-22(13)21-12;1-2-6-3-10(7(14(24)25)4-8(6)15)17-13(23)11-5-9(16)12-18-20-21-22(12)19-11;1-24-12-5-11(8(14(22)23)4-9(12)15)17-13(21)10-3-2-7-6-16-19-20(7)18-10;1-24-10-5-9(6(13(22)23)4-7(10)14)15-12(21)8-2-3-11-16-18-19-20(11)17-8/h1,3-6H,17H2,(H,20,23)(H,24,25);2-5H,1,16H2,(H,17,23)(H,24,25);2-6H,1H3,(H,17,21)(H,22,23);2-5H,1H3,(H,15,21)(H,22,23).

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 1347.07 g/mol, XLogP of 3.45, 15 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenyl-5-fluorobenzoic acid;2-[(8-amino-[1,2,4]triazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;5-fluoro-4-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-(triazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167610992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).