1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C17H27N5O2 — CID 110922336

About 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 110922336) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
• PubChem CID: 110922336
• Molecular Formula: C17H27N5O2
• Molecular Weight: 333.44 g/mol
• Exact Mass: 333.22
• IUPAC Name: 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
• SMILES: CC(C)CC(O)CNC(=O)NC(c1nnc2ccccn12)C(C)C
• InChI: InChI=1S/C17H27N5O2/c1-11(2)9-13(23)10-18-17(24)19-15(12(3)4)16-21-20-14-7-5-6-8-22(14)16/h5-8,11-13,15,23H,9-10H2,1-4H3,(H2,18,19,24)
• InChIKey: SCEKFCHVBAXCLS-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.44
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?

The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 110922336) is 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?

The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is CC(C)CC(O)CNC(=O)NC(c1nnc2ccccn12)C(C)C.

What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?

The InChIKey is SCEKFCHVBAXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11(2)9-13(23)10-18-17(24)19-15(12(3)4)16-21-20-14-7-5-6-8-22(14)16/h5-8,11-13,15,23H,9-10H2,1-4H3,(H2,18,19,24).

What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?

1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 333.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 110922336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).