2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate

C59H36ClF3N24O12 — CID 167647559

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate (PubChem CID 167647559) has the molecular formula C59H36ClF3N24O12 and a molecular weight of 1365.54 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate
• PubChem CID: 167647559
• Molecular Formula: C59H36ClF3N24O12
• Molecular Weight: 1365.54 g/mol
• Exact Mass: 1364.26
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate
• SMILES: C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1Cl.C#Cc1cc(NC(=O)c2ccc3c(C#N)nnn3n2)c(C(=O)O)cc1F.C=Cc1ccc(C(=O)O)c(NC(=O)c2cc(N)c3nnnn3n2)c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cccn2cnnc12
• InChI: InChI=1S/C16H7FN6O3.C15H10F2N4O3.C14H8ClN7O3.C14H11N7O3/c1-2-8-5-12(9(16(25)26)6-10(8)17)19-15(24)11-3-4-14-13(7-18)20-22-23(14)21-11;1-24-15(23)9-5-10(16)11(17)6-12(9)19-14(22)8-3-2-4-21-7-18-20-13(8)21;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;1-2-7-3-4-8(14(23)24)10(5-7)16-13(22)11-6-9(15)12-17-19-20-21(12)18-11/h1,3-6H,(H,19,24)(H,25,26);2-7H,1H3,(H,19,22);1,3-5H,16H2,(H,17,23)(H,24,25);2-6H,1,15H2,(H,16,22)(H,23,24)
• InChIKey: QCHZXGUUPRVCEY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 515.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate (CID 167647559) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate is C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1Cl.C#Cc1cc(NC(=O)c2ccc3c(C#N)nnn3n2)c(C(=O)O)cc1F.C=Cc1ccc(C(=O)O)c(NC(=O)c2cc(N)c3nnnn3n2)c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cccn2cnnc12.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate?

The InChIKey is QCHZXGUUPRVCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7FN6O3.C15H10F2N4O3.C14H8ClN7O3.C14H11N7O3/c1-2-8-5-12(9(16(25)26)6-10(8)17)19-15(24)11-3-4-14-13(7-18)20-22-23(14)21-11;1-24-15(23)9-5-10(16)11(17)6-12(9)19-14(22)8-3-2-4-21-7-18-20-13(8)21;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;1-2-7-3-4-8(14(23)24)10(5-7)16-13(22)11-6-9(15)12-17-19-20-21(12)18-11/h1,3-6H,(H,19,24)(H,25,26);2-7H,1H3,(H,19,22);1,3-5H,16H2,(H,17,23)(H,24,25);2-6H,1,15H2,(H,16,22)(H,23,24).

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate has a molecular weight of 1365.54 g/mol, XLogP of 4.49, 13 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate is sourced from PubChem (CID 167647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).