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

C26H32N4O2 — CID 18701432

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

3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 18701432) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
• PubChem CID: 18701432
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
• SMILES: CCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C26H32N4O2/c1-2-16-30-25(28-24(29-30)13-10-19-6-4-3-5-7-19)17-20-8-11-21(12-9-20)23-18-27-15-14-22(23)26(31)32/h8-9,11-12,14-15,18-19H,2-7,10,13,16-17H2,1H3,(H,31,32)
• InChIKey: QQHNBILPQUBQLS-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 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 18701432) is 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1.

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

The InChIKey is QQHNBILPQUBQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-2-16-30-25(28-24(29-30)13-10-19-6-4-3-5-7-19)17-20-8-11-21(12-9-20)23-18-27-15-14-22(23)26(31)32/h8-9,11-12,14-15,18-19H,2-7,10,13,16-17H2,1H3,(H,31,32).

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

3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-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 3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 18701432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).