2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid

C26H32N4O2 — CID 18701354

About 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid

2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18701354) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 18701354
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1
• InChI: InChI=1S/C26H32N4O2/c1-2-17-30-24(28-23(29-30)15-12-19-7-4-3-5-8-19)18-20-10-13-21(14-11-20)25-22(26(31)32)9-6-16-27-25/h6,9-11,13-14,16,19H,2-5,7-8,12,15,17-18H2,1H3,(H,31,32)
• InChIKey: YJWCEAYVYGHFEZ-UHFFFAOYSA-N
• XLogP: 5.55
• 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	432.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid (CID 18701354) is 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid is CCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ncccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid?

The InChIKey is YJWCEAYVYGHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-2-17-30-24(28-23(29-30)15-12-19-7-4-3-5-8-19)18-20-10-13-21(14-11-20)25-22(26(31)32)9-6-16-27-25/h6,9-11,13-14,16,19H,2-5,7-8,12,15,17-18H2,1H3,(H,31,32).

What are the key properties of 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid?

2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 432.57 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18701354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).