disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride

C103H115ClN20Na2O13 — CID 158917076

About disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride

disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride (PubChem CID 158917076) has the molecular formula C103H115ClN20Na2O13 and a molecular weight of 1922.61 g/mol. Its IUPAC name is disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride.

Molecular Properties

• Compound Name: disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride
• PubChem CID: 158917076
• Molecular Formula: C103H115ClN20Na2O13
• Molecular Weight: 1922.61 g/mol
• Exact Mass: 1920.84
• IUPAC Name: disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride
• SMILES: CC(C)C(N)=O.COC(=O)c1cc(N)cc(-c2ccc(C)cc2)c1.COC(=O)c1cc(NN)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)CCc3cnc(C)cn3)cc(-n3ncnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.Cc1cnc(CN)cn1.Cl.O=N[O-].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C25H26N6O.2C19H19N3O2.C15H16N2O2.C15H15NO2.C6H9N3.C4H9NO.ClH.HNO2.2Na.H2O/c1-16(2)25-29-15-30-31(25)22-10-19(23-7-5-17(3)12-28-23)9-20(11-22)24(32)8-6-21-14-26-18(4)13-27-21;2*1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14;1-10-3-5-11(6-4-10)12-7-13(15(18)19-2)9-14(8-12)17-16;1-10-3-5-11(6-4-10)12-7-13(15(17)18-2)9-14(16)8-12;1-5-3-9-6(2-7)4-8-5;1-3(2)4(5)6;;2-1-3;;;/h5,7,9-16H,6,8H2,1-4H3;2*4-12H,1-3H3,(H,23,24);3-9,17H,16H2,1-2H3;3-9H,16H2,1-2H3;3-4H,2,7H2,1H3;3H,1-2H3,(H2,5,6);1H;(H,2,3);;;1H2/q;;;;;;;;;2*+1;/p-2
• InChIKey: FFUCDDGNENEULS-UHFFFAOYSA-L
• XLogP: 13.44
• TPSA: 516.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1922.61
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride?

The IUPAC name of disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride (CID 158917076) is disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride.

What is the SMILES notation for disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride?

The canonical SMILES for disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride is CC(C)C(N)=O.COC(=O)c1cc(N)cc(-c2ccc(C)cc2)c1.COC(=O)c1cc(NN)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)CCc3cnc(C)cn3)cc(-n3ncnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.Cc1cnc(CN)cn1.Cl.O=N[O-].[Na+].[Na+].[OH-].

What is the InChIKey of disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride?

The InChIKey is FFUCDDGNENEULS-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H26N6O.2C19H19N3O2.C15H16N2O2.C15H15NO2.C6H9N3.C4H9NO.ClH.HNO2.2Na.H2O/c1-16(2)25-29-15-30-31(25)22-10-19(23-7-5-17(3)12-28-23)9-20(11-22)24(32)8-6-21-14-26-18(4)13-27-21;2*1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14;1-10-3-5-11(6-4-10)12-7-13(15(18)19-2)9-14(8-12)17-16;1-10-3-5-11(6-4-10)12-7-13(15(17)18-2)9-14(16)8-12;1-5-3-9-6(2-7)4-8-5;1-3(2)4(5)6;;2-1-3;;;/h5,7,9-16H,6,8H2,1-4H3;2*4-12H,1-3H3,(H,23,24);3-9,17H,16H2,1-2H3;3-9H,16H2,1-2H3;3-4H,2,7H2,1H3;3H,1-2H3,(H2,5,6);1H;(H,2,3);;;1H2/q;;;;;;;;;2*+1;/p-2.

What are the key properties of disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride?

disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride has a molecular weight of 1922.61 g/mol, XLogP of 13.44, 22 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride is sourced from PubChem (CID 158917076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).