4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid

C26H22N8O7 — CID 164735996

About 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid

4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid (PubChem CID 164735996) has the molecular formula C26H22N8O7 and a molecular weight of 558.51 g/mol. Its IUPAC name is 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 164735996
• Molecular Formula: C26H22N8O7
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid
• SMILES: [H]/N=N/C(=C\Nc1ccc(C(=O)O)c(O)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1
• InChI: InChI=1S/C26H22N8O7/c1-2-28-24(37)13-7-18(20(31-27)11-29-14-3-5-16(25(38)39)22(35)9-14)30-19(8-13)21-12-34(33-32-21)15-4-6-17(26(40)41)23(36)10-15/h3-12,27,29,35-36H,2H2,1H3,(H,28,37)(H,38,39)(H,40,41)/b20-11-,31-27+
• InChIKey: UIEXDUQIOLSIOV-LJOCFKMBSA-N
• XLogP: 3.33
• TPSA: 236.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid (CID 164735996) is 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid is [H]/N=N/C(=C\Nc1ccc(C(=O)O)c(O)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1.

What is the InChIKey of 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid?

The InChIKey is UIEXDUQIOLSIOV-LJOCFKMBSA-N. The full InChI is InChI=1S/C26H22N8O7/c1-2-28-24(37)13-7-18(20(31-27)11-29-14-3-5-16(25(38)39)22(35)9-14)30-19(8-13)21-12-34(33-32-21)15-4-6-17(26(40)41)23(36)10-15/h3-12,27,29,35-36H,2H2,1H3,(H,28,37)(H,38,39)(H,40,41)/b20-11-,31-27+.

What are the key properties of 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid?

4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid has a molecular weight of 558.51 g/mol, XLogP of 3.33, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 164735996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).