2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid

C27H20N10O3 — CID 165025121

About 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid

2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid (PubChem CID 165025121) has the molecular formula C27H20N10O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid
• PubChem CID: 165025121
• Molecular Formula: C27H20N10O3
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid
• SMILES: [C-]#[N+]c1cccc(/N=C/C(=NN)c2cc(C(=O)NCC)cc(-c3cn(-c4ccc(C(=O)O)c(C#N)c4)nn3)n2)c1
• InChI: InChI=1S/C27H20N10O3/c1-3-31-26(38)16-10-22(24(34-29)14-32-19-6-4-5-18(12-19)30-2)33-23(11-16)25-15-37(36-35-25)20-7-8-21(27(39)40)17(9-20)13-28/h4-12,14-15H,3,29H2,1H3,(H,31,38)(H,39,40)/b32-14+,34-24?
• InChIKey: FSMAMSGEVCPYJG-HCHJOKTDSA-N
• XLogP: 3.26
• TPSA: 188.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid?

The IUPAC name of 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid (CID 165025121) is 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid.

What is the SMILES notation for 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid?

The canonical SMILES for 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid is [C-]#[N+]c1cccc(/N=C/C(=NN)c2cc(C(=O)NCC)cc(-c3cn(-c4ccc(C(=O)O)c(C#N)c4)nn3)n2)c1.

What is the InChIKey of 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid?

The InChIKey is FSMAMSGEVCPYJG-HCHJOKTDSA-N. The full InChI is InChI=1S/C27H20N10O3/c1-3-31-26(38)16-10-22(24(34-29)14-32-19-6-4-5-18(12-19)30-2)33-23(11-16)25-15-37(36-35-25)20-7-8-21(27(39)40)17(9-20)13-28/h4-12,14-15H,3,29H2,1H3,(H,31,38)(H,39,40)/b32-14+,34-24?.

What are the key properties of 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid?

2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid has a molecular weight of 532.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-4-[4-[4-(ethylcarbamoyl)-6-[2-(3-isocyanophenyl)iminoethanehydrazonoyl]-2-pyridinyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 165025121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).