2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C78H101N12O8Si2+ — CID 160783721

About 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 160783721) has the molecular formula C78H101N12O8Si2+ and a molecular weight of 1390.91 g/mol. Its IUPAC name is 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 160783721
• Molecular Formula: C78H101N12O8Si2+
• Molecular Weight: 1390.91 g/mol
• Exact Mass: 1389.74
• IUPAC Name: 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
• SMILES: Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)[nH][n+]1COCC[Si](C)(C)C.Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n(COCC[Si](C)(C)C)n1.Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n[nH]1
• InChI: InChI=1S/2C28H38N4O3Si.C22H24N4O2/c1-20-30-28(31-32(20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34;1-20-30-28(32(31-20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34;1-14-24-22(26-25-14)19-10-11-20(23-13-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-21(27)28/h2*9-14,18,21-22H,5-8,15-17,19H2,1-4H3,(H,33,34);6-11,13,15-16H,2-5,12H2,1H3,(H,27,28)(H,24,25,26)/p+1
• InChIKey: VUANHPJUVVRLEK-UHFFFAOYSA-O
• XLogP: 16.76
• TPSA: 273.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.91
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 160783721) is 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)[nH][n+]1COCC[Si](C)(C)C.Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n(COCC[Si](C)(C)C)n1.Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n[nH]1.

What is the InChIKey of 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

The InChIKey is VUANHPJUVVRLEK-UHFFFAOYSA-O. The full InChI is InChI=1S/2C28H38N4O3Si.C22H24N4O2/c1-20-30-28(31-32(20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34;1-20-30-28(32(31-20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34;1-14-24-22(26-25-14)19-10-11-20(23-13-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-21(27)28/h2*9-14,18,21-22H,5-8,15-17,19H2,1-4H3,(H,33,34);6-11,13,15-16H,2-5,12H2,1H3,(H,27,28)(H,24,25,26)/p+1.

What are the key properties of 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 1390.91 g/mol, XLogP of 16.76, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[3-methyl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid;2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 160783721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).