3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate

C39H40N6O6 — CID 68761610

About 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate

3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate (PubChem CID 68761610) has the molecular formula C39H40N6O6 and a molecular weight of 688.79 g/mol. Its IUPAC name is 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate.

Molecular Properties

• Compound Name: 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate
• PubChem CID: 68761610
• Molecular Formula: C39H40N6O6
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.30
• IUPAC Name: 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(C)cc2)cc(-n2ncnc2C(C)OC)c1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
• InChI: InChI=1S/C20H21N3O3.C19H19N3O3/c1-13-5-7-15(8-6-13)16-9-17(20(24)26-4)11-18(10-16)23-19(14(2)25-3)21-12-22-23;1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22/h5-12,14H,1-4H3;4-11,13H,1-3H3,(H,23,24)
• InChIKey: YXTXEYWMGQDCOL-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 143.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate?

The IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate (CID 68761610) is 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate.

What is the SMILES notation for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate?

The canonical SMILES for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate is COC(=O)c1cc(-c2ccc(C)cc2)cc(-n2ncnc2C(C)OC)c1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.

What is the InChIKey of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate?

The InChIKey is YXTXEYWMGQDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.C19H19N3O3/c1-13-5-7-15(8-6-13)16-9-17(20(24)26-4)11-18(10-16)23-19(14(2)25-3)21-12-22-23;1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22/h5-12,14H,1-4H3;4-11,13H,1-3H3,(H,23,24).

What are the key properties of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate?

3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate has a molecular weight of 688.79 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate is sourced from PubChem (CID 68761610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).