5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid

C28H20N8O9 — CID 155436742

About 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid

5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 155436742) has the molecular formula C28H20N8O9 and a molecular weight of 612.52 g/mol. Its IUPAC name is 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 155436742
• Molecular Formula: C28H20N8O9
• Molecular Weight: 612.52 g/mol
• Exact Mass: 612.14
• IUPAC Name: 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: CCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1
• InChI: InChI=1S/C28H20N8O9/c1-2-29-24(37)13-9-20(22-11-35(33-31-22)18-5-14(25(38)39)3-15(6-18)26(40)41)30-21(10-13)23-12-36(34-32-23)19-7-16(27(42)43)4-17(8-19)28(44)45/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
• InChIKey: CMEUCVSCVCIHOV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 252.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid (CID 155436742) is 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid is CCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(=O)O)c3)nn2)c1.

What is the InChIKey of 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is CMEUCVSCVCIHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O9/c1-2-29-24(37)13-9-20(22-11-35(33-31-22)18-5-14(25(38)39)3-15(6-18)26(40)41)30-21(10-13)23-12-36(34-32-23)19-7-16(27(42)43)4-17(8-19)28(44)45/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45).

What are the key properties of 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 612.52 g/mol, XLogP of 2.12, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155436742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).