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

C21H24N4O2 — CID 18701122

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

4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18701122) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 18701122
• Molecular Formula: C21H24N4O2
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.19
• IUPAC Name: 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
• SMILES: CCCCn1nc(CC)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1
• InChI: InChI=1S/C21H24N4O2/c1-3-5-12-25-20(23-19(4-2)24-25)13-15-6-8-16(9-7-15)17-10-11-22-14-18(17)21(26)27/h6-11,14H,3-5,12-13H2,1-2H3,(H,26,27)
• InChIKey: KHWSGXRQEUSPFP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18701122) is 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCn1nc(CC)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1.

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

The InChIKey is KHWSGXRQEUSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-5-12-25-20(23-19(4-2)24-25)13-15-6-8-16(9-7-15)17-10-11-22-14-18(17)21(26)27/h6-11,14H,3-5,12-13H2,1-2H3,(H,26,27).

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

4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18701122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).