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

C24H16F3N7O6 — CID 164735965

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

4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid (PubChem CID 164735965) has the molecular formula C24H16F3N7O6 and a molecular weight of 555.43 g/mol. Its IUPAC name is 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid
• PubChem CID: 164735965
• Molecular Formula: C24H16F3N7O6
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.11
• IUPAC Name: 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid
• SMILES: N/N=C(\C=N\c1ccc(C(=O)O)c(O)c1)c1cc(C(F)(F)F)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1
• InChI: InChI=1S/C24H16F3N7O6/c25-24(26,27)11-5-16(18(31-28)9-29-12-1-3-14(22(37)38)20(35)7-12)30-17(6-11)19-10-34(33-32-19)13-2-4-15(23(39)40)21(36)8-13/h1-10,35-36H,28H2,(H,37,38)(H,39,40)/b29-9+,31-18+
• InChIKey: UULFGSGQVNSYMM-AGOZHZAYSA-N
• XLogP: 3.22
• TPSA: 209.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid (CID 164735965) is 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid is N/N=C(\C=N\c1ccc(C(=O)O)c(O)c1)c1cc(C(F)(F)F)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1.

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

The InChIKey is UULFGSGQVNSYMM-AGOZHZAYSA-N. The full InChI is InChI=1S/C24H16F3N7O6/c25-24(26,27)11-5-16(18(31-28)9-29-12-1-3-14(22(37)38)20(35)7-12)30-17(6-11)19-10-34(33-32-19)13-2-4-15(23(39)40)21(36)8-13/h1-10,35-36H,28H2,(H,37,38)(H,39,40)/b29-9+,31-18+.

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

4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 555.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 164735965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).