4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid

C25H19N5O3 — CID 146559529

About 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid

4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559529) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
• PubChem CID: 146559529
• Molecular Formula: C25H19N5O3
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.15
• IUPAC Name: 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)cc1
• InChI: InChI=1S/C25H19N5O3/c31-24-20-12-17(15-4-6-16(7-5-15)25(32)33)8-9-18(20)13-29(24)22-3-1-2-21(27-22)23-28-26-14-30(23)19-10-11-19/h1-9,12,14,19H,10-11,13H2,(H,32,33)
• InChIKey: NNKMLAYUSMQGMJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

The IUPAC name of 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid (CID 146559529) is 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid.

What is the SMILES notation for 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

The canonical SMILES for 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)cc1.

What is the InChIKey of 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

The InChIKey is NNKMLAYUSMQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c31-24-20-12-17(15-4-6-16(7-5-15)25(32)33)8-9-18(20)13-29(24)22-3-1-2-21(27-22)23-28-26-14-30(23)19-10-11-19/h1-9,12,14,19H,10-11,13H2,(H,32,33).

What are the key properties of 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 146559529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).