5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid

C18H16F2N4O3 — CID 18956512

About 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid

5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid (PubChem CID 18956512) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 18956512
• Molecular Formula: C18H16F2N4O3
• Molecular Weight: 374.35 g/mol
• Exact Mass: 374.12
• IUPAC Name: 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid
• SMILES: CC(c1ccc(C(=O)O)nc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C18H16F2N4O3/c1-11(12-2-5-16(17(25)26)22-7-12)18(27,8-24-10-21-9-23-24)14-4-3-13(19)6-15(14)20/h2-7,9-11,27H,8H2,1H3,(H,25,26)
• InChIKey: BKXPAICOSJUJBT-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.35
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid (CID 18956512) is 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid is CC(c1ccc(C(=O)O)nc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid?

The InChIKey is BKXPAICOSJUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-11(12-2-5-16(17(25)26)22-7-12)18(27,8-24-10-21-9-23-24)14-4-3-13(19)6-15(14)20/h2-7,9-11,27H,8H2,1H3,(H,25,26).

What are the key properties of 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid?

5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 18956512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).