2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate

C61H43ClF2N28O12 — CID 167601766

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate (PubChem CID 167601766) has the molecular formula C61H43ClF2N28O12 and a molecular weight of 1433.65 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate
• PubChem CID: 167601766
• Molecular Formula: C61H43ClF2N28O12
• Molecular Weight: 1433.65 g/mol
• Exact Mass: 1432.33
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate
• SMILES: C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1C#N.C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)OC)cc1Cl.C/C=C/c1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)OC)cc1F.C=C(F)c1ccc(C(=O)O)c(NC(=O)c2cc(N)c3cnnn3n2)c1
• InChI: InChI=1S/C16H14FN7O3.C15H10ClN7O3.C15H11FN6O3.C15H8N8O3/c1-3-4-8-5-12(9(6-10(8)17)16(26)27-2)19-15(25)13-7-11(18)14-20-22-23-24(14)21-13;1-3-7-4-11(8(5-9(7)16)15(25)26-2)18-14(24)12-6-10(17)13-19-21-22-23(13)20-12;1-7(16)8-2-3-9(15(24)25)11(4-8)19-14(23)12-5-10(17)13-6-18-21-22(13)20-12;1-2-7-4-11(9(15(25)26)3-8(7)6-16)18-14(24)12-5-10(17)13-19-21-22-23(13)20-12/h3-7H,18H2,1-2H3,(H,19,25);1,4-6H,17H2,2H3,(H,18,24);2-6H,1,17H2,(H,19,23)(H,24,25);1,3-5H,17H2,(H,18,24)(H,25,26)/b4-3+
• InChIKey: JVIXBXHLUOGIDC-FHJHGPAASA-N
• XLogP: 3.59
• TPSA: 582.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

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-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate (CID 167601766) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate is C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1C#N.C#Cc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)OC)cc1Cl.C/C=C/c1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)OC)cc1F.C=C(F)c1ccc(C(=O)O)c(NC(=O)c2cc(N)c3cnnn3n2)c1.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate?

The InChIKey is JVIXBXHLUOGIDC-FHJHGPAASA-N. The full InChI is InChI=1S/C16H14FN7O3.C15H10ClN7O3.C15H11FN6O3.C15H8N8O3/c1-3-4-8-5-12(9(6-10(8)17)16(26)27-2)19-15(25)13-7-11(18)14-20-22-23-24(14)21-13;1-3-7-4-11(8(5-9(7)16)15(25)26-2)18-14(24)12-6-10(17)13-19-21-22-23(13)20-12;1-7(16)8-2-3-9(15(24)25)11(4-8)19-14(23)12-5-10(17)13-6-18-21-22(13)20-12;1-2-7-4-11(9(15(25)26)3-8(7)6-16)18-14(24)12-5-10(17)13-19-21-22-23(13)20-12/h3-7H,18H2,1-2H3,(H,19,25);1,4-6H,17H2,2H3,(H,18,24);2-6H,1,17H2,(H,19,23)(H,24,25);1,3-5H,17H2,(H,18,24)(H,25,26)/b4-3+;;;.

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate has a molecular weight of 1433.65 g/mol, XLogP of 3.59, 14 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-cyano-4-ethynylbenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 167601766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).