1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

C19H27N5O2 — CID 55809347

About 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 55809347) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
• PubChem CID: 55809347
• Molecular Formula: C19H27N5O2
• Molecular Weight: 357.46 g/mol
• Exact Mass: 357.22
• IUPAC Name: 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
• SMILES: CCc1cccc(C)c1NC(=O)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-3-15-9-6-8-14(2)17(15)21-18(25)20-11-7-13-24-19(26)23-12-5-4-10-16(23)22-24/h6,8-9H,3-5,7,10-13H2,1-2H3,(H2,20,21,25)
• InChIKey: LQWHTUYMJFOTEY-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.46
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 55809347) is 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is CCc1cccc(C)c1NC(=O)NCCCn1nc2n(c1=O)CCCC2.

What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

The InChIKey is LQWHTUYMJFOTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-15-9-6-8-14(2)17(15)21-18(25)20-11-7-13-24-19(26)23-12-5-4-10-16(23)22-24/h6,8-9H,3-5,7,10-13H2,1-2H3,(H2,20,21,25).

What are the key properties of 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 357.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 55809347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).