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

C21H24N4O2 — CID 18700517

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

3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 18700517) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
• PubChem CID: 18700517
• Molecular Formula: C21H24N4O2
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.19
• IUPAC Name: 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
• SMILES: CCCn1nc(C(C)C)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C21H24N4O2/c1-4-11-25-19(23-20(24-25)14(2)3)12-15-5-7-16(8-6-15)18-13-22-10-9-17(18)21(26)27/h5-10,13-14H,4,11-12H2,1-3H3,(H,26,27)
• InChIKey: OFHGKKCOUVLDSJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid (CID 18700517) is 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid is CCCn1nc(C(C)C)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1.

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

The InChIKey is OFHGKKCOUVLDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-11-25-19(23-20(24-25)14(2)3)12-15-5-7-16(8-6-15)18-13-22-10-9-17(18)21(26)27/h5-10,13-14H,4,11-12H2,1-3H3,(H,26,27).

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

3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 18700517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).