2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate

C54H34Cl2F4N22O13 — CID 167624804

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate (PubChem CID 167624804) has the molecular formula C54H34Cl2F4N22O13 and a molecular weight of 1345.90 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate
• PubChem CID: 167624804
• Molecular Formula: C54H34Cl2F4N22O13
• Molecular Weight: 1345.90 g/mol
• Exact Mass: 1344.20
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate
• SMILES: C#Cc1ccc(C(=O)O)c(NC(=O)c2cc(N)c3nnnn3n2)c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc2nccn2n1.O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc2nnnn2n1.O=C1CCn2nc(C(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)nc2N1
• InChI: InChI=1S/C15H10F2N4O3.C14H9N7O3.C13H9Cl2N5O4.C12H6F2N6O3/c1-24-15(23)8-6-9(16)10(17)7-12(8)19-14(22)11-2-3-13-18-4-5-21(13)20-11;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;14-6-3-5(12(23)24)8(4-7(6)15)16-11(22)10-18-13-17-9(21)1-2-20(13)19-10;13-6-3-5(12(22)23)9(4-7(6)14)15-11(21)8-1-2-10-16-18-19-20(10)17-8/h2-7H,1H3,(H,19,22);1,3-6H,15H2,(H,16,22)(H,23,24);3-4H,1-2H2,(H,16,22)(H,23,24)(H,17,18,19,21);1-4H,(H,15,21)(H,22,23)
• InChIKey: MYHIQSMQJOCVHF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 482.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.90
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate (CID 167624804) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate is C#Cc1ccc(C(=O)O)c(NC(=O)c2cc(N)c3nnnn3n2)c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc2nccn2n1.O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc2nnnn2n1.O=C1CCn2nc(C(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)nc2N1.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate?

The InChIKey is MYHIQSMQJOCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O3.C14H9N7O3.C13H9Cl2N5O4.C12H6F2N6O3/c1-24-15(23)8-6-9(16)10(17)7-12(8)19-14(22)11-2-3-13-18-4-5-21(13)20-11;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;14-6-3-5(12(23)24)8(4-7(6)15)16-11(22)10-18-13-17-9(21)1-2-20(13)19-10;13-6-3-5(12(22)23)9(4-7(6)14)15-11(21)8-1-2-10-16-18-19-20(10)17-8/h2-7H,1H3,(H,19,22);1,3-6H,15H2,(H,16,22)(H,23,24);3-4H,1-2H2,(H,16,22)(H,23,24)(H,17,18,19,21);1-4H,(H,15,21)(H,22,23).

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate has a molecular weight of 1345.90 g/mol, XLogP of 4.71, 12 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate is sourced from PubChem (CID 167624804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).