2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid

C25H26N4O3S — CID 161212768

About 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid

2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid (PubChem CID 161212768) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
• PubChem CID: 161212768
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1cc(CO)nc(CCCc2nnc(-c3cccs3)n2CCCc2ccccc2)c1
• InChI: InChI=1S/C25H26N4O3S/c30-17-21-16-19(25(31)32)15-20(26-21)10-4-12-23-27-28-24(22-11-6-14-33-22)29(23)13-5-9-18-7-2-1-3-8-18/h1-3,6-8,11,14-16,30H,4-5,9-10,12-13,17H2,(H,31,32)
• InChIKey: UWLPOHPUPWKSJE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid (CID 161212768) is 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid is O=C(O)c1cc(CO)nc(CCCc2nnc(-c3cccs3)n2CCCc2ccccc2)c1.

What is the InChIKey of 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

The InChIKey is UWLPOHPUPWKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-17-21-16-19(25(31)32)15-20(26-21)10-4-12-23-27-28-24(22-11-6-14-33-22)29(23)13-5-9-18-7-2-1-3-8-18/h1-3,6-8,11,14-16,30H,4-5,9-10,12-13,17H2,(H,31,32).

What are the key properties of 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?

2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid has a molecular weight of 462.58 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[3-[4-(3-phenylpropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161212768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).