2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

C107H123ClN16O17 — CID 159787161

About 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 159787161) has the molecular formula C107H123ClN16O17 and a molecular weight of 1940.71 g/mol. Its IUPAC name is 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
• PubChem CID: 159787161
• Molecular Formula: C107H123ClN16O17
• Molecular Weight: 1940.71 g/mol
• Exact Mass: 1938.89
• IUPAC Name: 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
• SMILES: CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1CCCc1ccccc1.COc1ccc(O)c(CCCCc2cc(C(=O)O)cc(CO)n2)n1.COc1ccc(OCCc2ccccc2)c(CCCCc2cc(C(=O)O)cc(CO)n2)n1.COc1nnc(CNCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(C)cc1.Cc1cc(Cl)cc(CCn2cnnc2CCCc2cc(C(=O)O)cc(C)n2)c1
• InChI: InChI=1S/C25H28N2O5.C24H29N3O2.C21H23ClN4O2.C20H23N5O3.C17H20N2O5/c1-31-24-12-11-23(32-14-13-18-7-3-2-4-8-18)22(27-24)10-6-5-9-20-15-19(25(29)30)16-21(17-28)26-20;1-3-22-17-25-23(27(22)14-8-11-19-9-5-4-6-10-19)13-7-12-21-16-20(24(28)29)15-18(2)26-21;1-14-8-16(11-18(22)9-14)6-7-26-13-23-25-20(26)5-3-4-19-12-17(21(27)28)10-15(2)24-19;1-13-4-6-15(7-5-13)12-25-18(23-24-20(25)28-3)11-21-10-17-9-16(19(26)27)8-14(2)22-17;1-24-16-7-6-15(21)14(19-16)5-3-2-4-12-8-11(17(22)23)9-13(10-20)18-12/h2-4,7-8,11-12,15-16,28H,5-6,9-10,13-14,17H2,1H3,(H,29,30);4-6,9-10,15-17H,3,7-8,11-14H2,1-2H3,(H,28,29);8-13H,3-7H2,1-2H3,(H,27,28);4-9,21H,10-12H2,1-3H3,(H,26,27);6-9,20-21H,2-5,10H2,1H3,(H,22,23)
• InChIKey: NICCYHWXCGGIRG-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 465.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.71
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?

The IUPAC name of 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 159787161) is 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?

The canonical SMILES for 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1CCCc1ccccc1.COc1ccc(O)c(CCCCc2cc(C(=O)O)cc(CO)n2)n1.COc1ccc(OCCc2ccccc2)c(CCCCc2cc(C(=O)O)cc(CO)n2)n1.COc1nnc(CNCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(C)cc1.Cc1cc(Cl)cc(CCn2cnnc2CCCc2cc(C(=O)O)cc(C)n2)c1.

What is the InChIKey of 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?

The InChIKey is NICCYHWXCGGIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5.C24H29N3O2.C21H23ClN4O2.C20H23N5O3.C17H20N2O5/c1-31-24-12-11-23(32-14-13-18-7-3-2-4-8-18)22(27-24)10-6-5-9-20-15-19(25(29)30)16-21(17-28)26-20;1-3-22-17-25-23(27(22)14-8-11-19-9-5-4-6-10-19)13-7-12-21-16-20(24(28)29)15-18(2)26-21;1-14-8-16(11-18(22)9-14)6-7-26-13-23-25-20(26)5-3-4-19-12-17(21(27)28)10-15(2)24-19;1-13-4-6-15(7-5-13)12-25-18(23-24-20(25)28-3)11-21-10-17-9-16(19(26)27)8-14(2)22-17;1-24-16-7-6-15(21)14(19-16)5-3-2-4-12-8-11(17(22)23)9-13(10-20)18-12/h2-4,7-8,11-12,15-16,28H,5-6,9-10,13-14,17H2,1H3,(H,29,30);4-6,9-10,15-17H,3,7-8,11-14H2,1-2H3,(H,28,29);8-13H,3-7H2,1-2H3,(H,27,28);4-9,21H,10-12H2,1-3H3,(H,26,27);6-9,20-21H,2-5,10H2,1H3,(H,22,23).

What are the key properties of 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?

2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 1940.71 g/mol, XLogP of 16.86, 46 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(3-chloro-5-methylphenyl)ethyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[4-(3-hydroxy-6-methoxy-2-pyridinyl)butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[4-[6-methoxy-3-(2-phenylethoxy)-2-pyridinyl]butyl]pyridine-4-carboxylic acid;2-[[[5-methoxy-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 159787161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).