5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid

C21H22N4O5 — CID 169416979

About 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid

5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid (PubChem CID 169416979) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid
• PubChem CID: 169416979
• Molecular Formula: C21H22N4O5
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.16
• IUPAC Name: 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid
• SMILES: Cn1c(CO)nnc1C1CCCN(C(=O)c2cccc(-c3ccc(C(=O)O)o3)c2)C1
• InChI: InChI=1S/C21H22N4O5/c1-24-18(12-26)22-23-19(24)15-6-3-9-25(11-15)20(27)14-5-2-4-13(10-14)16-7-8-17(30-16)21(28)29/h2,4-5,7-8,10,15,26H,3,6,9,11-12H2,1H3,(H,28,29)
• InChIKey: WTSFOEUNQDLOTD-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid?

The IUPAC name of 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid (CID 169416979) is 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid is Cn1c(CO)nnc1C1CCCN(C(=O)c2cccc(-c3ccc(C(=O)O)o3)c2)C1.

What is the InChIKey of 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid?

The InChIKey is WTSFOEUNQDLOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-24-18(12-26)22-23-19(24)15-6-3-9-25(11-15)20(27)14-5-2-4-13(10-14)16-7-8-17(30-16)21(28)29/h2,4-5,7-8,10,15,26H,3,6,9,11-12H2,1H3,(H,28,29).

What are the key properties of 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid?

5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 169416979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).