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

C24H23FN4O3S — CID 148614037

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

2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 148614037) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
• PubChem CID: 148614037
• Molecular Formula: C24H23FN4O3S
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
• SMILES: O=C(O)c1cc(CO)nc(CCCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C24H23FN4O3S/c25-18-8-6-16(7-9-18)14-29-22(27-28-23(29)13-21-4-2-10-33-21)5-1-3-19-11-17(24(31)32)12-20(15-30)26-19/h2,4,6-12,30H,1,3,5,13-15H2,(H,31,32)
• InChIKey: NEYBVVQAKUURSZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 148614037) is 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

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

The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(CO)nc(CCCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)c1.

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

The InChIKey is NEYBVVQAKUURSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c25-18-8-6-16(7-9-18)14-29-22(27-28-23(29)13-21-4-2-10-33-21)5-1-3-19-11-17(24(31)32)12-20(15-30)26-19/h2,4,6-12,30H,1,3,5,13-15H2,(H,31,32).

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

2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 148614037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).