1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea

C24H25N5O3 — CID 86943665

About 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea

1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea (PubChem CID 86943665) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
• PubChem CID: 86943665
• Molecular Formula: C24H25N5O3
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.20
• IUPAC Name: 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
• SMILES: COc1cccc(CC(C)NC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1
• InChI: InChI=1S/C24H25N5O3/c1-17(13-18-7-6-10-21(15-18)32-2)25-23(30)26-20-9-5-8-19(14-20)16-29-24(31)28-12-4-3-11-22(28)27-29/h3-12,14-15,17H,13,16H2,1-2H3,(H2,25,26,30)
• InChIKey: FLSABHNQOKHAKI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?

The IUPAC name of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea (CID 86943665) is 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea is COc1cccc(CC(C)NC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1.

What is the InChIKey of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?

The InChIKey is FLSABHNQOKHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-17(13-18-7-6-10-21(15-18)32-2)25-23(30)26-20-9-5-8-19(14-20)16-29-24(31)28-12-4-3-11-22(28)27-29/h3-12,14-15,17H,13,16H2,1-2H3,(H2,25,26,30).

What are the key properties of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea?

1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea has a molecular weight of 431.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 86943665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).