2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid

C26H26N4O2 — CID 18701097

About 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid

2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 18701097) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
• PubChem CID: 18701097
• Molecular Formula: C26H26N4O2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.21
• IUPAC Name: 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
• SMILES: CCCCn1nc(Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
• InChI: InChI=1S/C26H26N4O2/c1-2-3-15-30-25(28-24(29-30)16-19-9-5-4-6-10-19)17-20-13-14-23(27-18-20)21-11-7-8-12-22(21)26(31)32/h4-14,18H,2-3,15-17H2,1H3,(H,31,32)
• InChIKey: SDPNZEPXCXWWPP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (CID 18701097) is 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.

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

The canonical SMILES for 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is CCCCn1nc(Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.

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

The InChIKey is SDPNZEPXCXWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-2-3-15-30-25(28-24(29-30)16-19-9-5-4-6-10-19)17-20-13-14-23(27-18-20)21-11-7-8-12-22(21)26(31)32/h4-14,18H,2-3,15-17H2,1H3,(H,31,32).

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

2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18701097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).