2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid

C25H30N4O3 — CID 18700846

About 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid

2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 18700846) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
• PubChem CID: 18700846
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
• SMILES: CCCCCn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
• InChI: InChI=1S/C25H30N4O3/c1-3-5-9-15-29-23(27-24(28-29)22(30)12-6-4-2)16-19-14-13-18(17-26-19)20-10-7-8-11-21(20)25(31)32/h7-8,10-11,13-14,17H,3-6,9,12,15-16H2,1-2H3,(H,31,32)
• InChIKey: GMYNIBZTAJZBMO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?

The IUPAC name of 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (CID 18700846) is 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.

What is the SMILES notation for 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?

The canonical SMILES for 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is CCCCCn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1.

What is the InChIKey of 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?

The InChIKey is GMYNIBZTAJZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-5-9-15-29-23(27-24(28-29)22(30)12-6-4-2)16-19-14-13-18(17-26-19)20-10-7-8-11-21(20)25(31)32/h7-8,10-11,13-14,17H,3-6,9,12,15-16H2,1-2H3,(H,31,32).

What are the key properties of 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?

2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18700846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).