sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride

C95H126Cl4F3N26NaO14Zn — CID 158820288

About sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride

sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride (PubChem CID 158820288) has the molecular formula C95H126Cl4F3N26NaO14Zn and a molecular weight of 2145.42 g/mol. Its IUPAC name is sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride.

Molecular Properties

• Compound Name: sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride
• PubChem CID: 158820288
• Molecular Formula: C95H126Cl4F3N26NaO14Zn
• Molecular Weight: 2145.42 g/mol
• Exact Mass: 2140.80
• IUPAC Name: sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride
• SMILES: CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.Cl.Cl[Zn+].Clc1cc(OC2CCC2)ccn1.Fc1ccnc(Cl)c1.O=C(O)Cc1cc(OC2CCC2)ccn1.OC1CCC1.[2H]CF.[2H]CF.[CH2-]C(=O)OC(C)(C)C.[H-].[Na+]
• InChI: InChI=1S/2C23H28N8O3.C12H17N7O.C11H13NO3.C9H10ClNO.C6H11O2.C5H3ClFN.C4H8O.2CH3F.2ClH.Na.Zn.H/c2*1-24-23(33)20-15-31(30-28-20)12-3-2-5-16-8-9-21(29-27-16)26-22(32)14-17-13-19(10-11-25-17)34-18-6-4-7-18;1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;13-11(14)7-8-6-10(4-5-12-8)15-9-2-1-3-9;10-9-6-8(4-5-11-9)12-7-2-1-3-7;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;5-4-2-1-3-4;2*1-2;;;;;/h2*8-11,13,15,18H,2-7,12,14H2,1H3,(H,24,33)(H,26,29,32);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);4-6,9H,1-3,7H2,(H,13,14);4-7H,1-3H2;1H2,2-4H3;1-3H;4-5H,1-3H2;2*1H3;2*1H;;;/q;;;;;-1;;;;;;;+1;+2;-1/p-1/i;;;;;;;;2*1D
• InChIKey: GACLQNGAGVPCTR-NZGQNXNXSA-M
• XLogP: 11.22
• TPSA: 526.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.42
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride?

The IUPAC name of sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride (CID 158820288) is sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride.

What is the SMILES notation for sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride?

The canonical SMILES for sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride is CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.Cl.Cl[Zn+].Clc1cc(OC2CCC2)ccn1.Fc1ccnc(Cl)c1.O=C(O)Cc1cc(OC2CCC2)ccn1.OC1CCC1.[2H]CF.[2H]CF.[CH2-]C(=O)OC(C)(C)C.[H-].[Na+].

What is the InChIKey of sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride?

The InChIKey is GACLQNGAGVPCTR-NZGQNXNXSA-M. The full InChI is InChI=1S/2C23H28N8O3.C12H17N7O.C11H13NO3.C9H10ClNO.C6H11O2.C5H3ClFN.C4H8O.2CH3F.2ClH.Na.Zn.H/c2*1-24-23(33)20-15-31(30-28-20)12-3-2-5-16-8-9-21(29-27-16)26-22(32)14-17-13-19(10-11-25-17)34-18-6-4-7-18;1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;13-11(14)7-8-6-10(4-5-12-8)15-9-2-1-3-9;10-9-6-8(4-5-11-9)12-7-2-1-3-7;1-5(7)8-6(2,3)4;6-5-3-4(7)1-2-8-5;5-4-2-1-3-4;2*1-2;;;;;/h2*8-11,13,15,18H,2-7,12,14H2,1H3,(H,24,33)(H,26,29,32);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);4-6,9H,1-3,7H2,(H,13,14);4-7H,1-3H2;1H2,2-4H3;1-3H;4-5H,1-3H2;2*1H3;2*1H;;;/q;;;;;-1;;;;;;;+1;+2;-1/p-1/i;;;;;;;;2*1D;;;;;.

What are the key properties of sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride?

sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride has a molecular weight of 2145.42 g/mol, XLogP of 11.22, 34 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;tert-butyl acetate;2-chloro-4-cyclobutyloxypyridine;2-chloro-4-fluoropyridine;chlorozinc(1+);cyclobutanol;2-(4-cyclobutyloxy-2-pyridinyl)acetic acid;bis(1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);deuterio(fluoro)methane;hydride;hydrochloride is sourced from PubChem (CID 158820288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).