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

C27H34N4O2 — CID 19976242

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

4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 19976242) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 19976242
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1
• InChI: InChI=1S/C27H34N4O2/c1-2-3-9-26-29-25(15-12-20-7-5-4-6-8-20)30-31(26)19-21-10-13-22(14-11-21)23-16-17-28-18-24(23)27(32)33/h10-11,13-14,16-18,20H,2-9,12,15,19H2,1H3,(H,32,33)
• InChIKey: PTSMNBOWNVQEQF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (CID 19976242) is 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is CCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1.

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

The InChIKey is PTSMNBOWNVQEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-3-9-26-29-25(15-12-20-7-5-4-6-8-20)30-31(26)19-21-10-13-22(14-11-21)23-16-17-28-18-24(23)27(32)33/h10-11,13-14,16-18,20H,2-9,12,15,19H2,1H3,(H,32,33).

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

4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 446.60 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 19976242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).