2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

C25H29N3O3 — CID 19750776

About 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19750776) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19750776
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCn1nc(C(=O)CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C25H29N3O3/c1-3-5-6-9-16-28-23(26-24(27-28)22(29)4-2)17-18-12-14-19(15-13-18)20-10-7-8-11-21(20)25(30)31/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,30,31)
• InChIKey: WHXQRRCMOUODDZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (CID 19750776) is 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is CCCCCCn1nc(C(=O)CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?

The InChIKey is WHXQRRCMOUODDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-5-6-9-16-28-23(26-24(27-28)22(29)4-2)17-18-12-14-19(15-13-18)20-10-7-8-11-21(20)25(30)31/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,30,31).

What are the key properties of 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?

2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 419.53 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).