1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea

C21H24N6O3 — CID 121116601

About 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea

1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 121116601) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 121116601
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)NCCn2nc(-c3cccnc3)n(C3CC3)c2=O)cc1
• InChI: InChI=1S/C21H24N6O3/c1-30-18-8-4-15(5-9-18)13-24-20(28)23-11-12-26-21(29)27(17-6-7-17)19(25-26)16-3-2-10-22-14-16/h2-5,8-10,14,17H,6-7,11-13H2,1H3,(H2,23,24,28)
• InChIKey: PFGFRXGUALMTNP-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?

The IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea (CID 121116601) is 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea.

What is the SMILES notation for 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?

The canonical SMILES for 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCn2nc(-c3cccnc3)n(C3CC3)c2=O)cc1.

What is the InChIKey of 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?

The InChIKey is PFGFRXGUALMTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-18-8-4-15(5-9-18)13-24-20(28)23-11-12-26-21(29)27(17-6-7-17)19(25-26)16-3-2-10-22-14-16/h2-5,8-10,14,17H,6-7,11-13H2,1H3,(H2,23,24,28).

What are the key properties of 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?

1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 408.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 121116601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).