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

C21H24N6O4 — CID 121116590

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

1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 121116590) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea
• PubChem CID: 121116590
• Molecular Formula: C21H24N6O4
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)NCCn2nc(-c3cccnc3)n(C3CC3)c2=O)c(OC)c1
• InChI: InChI=1S/C21H24N6O4/c1-30-16-7-8-17(18(12-16)31-2)24-20(28)23-10-11-26-21(29)27(15-5-6-15)19(25-26)14-4-3-9-22-13-14/h3-4,7-9,12-13,15H,5-6,10-11H2,1-2H3,(H2,23,24,28)
• InChIKey: NLHPTYLQHIMJEJ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,4-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea (CID 121116590) is 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NCCn2nc(-c3cccnc3)n(C3CC3)c2=O)c(OC)c1.

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

The InChIKey is NLHPTYLQHIMJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-30-16-7-8-17(18(12-16)31-2)24-20(28)23-10-11-26-21(29)27(15-5-6-15)19(25-26)14-4-3-9-22-13-14/h3-4,7-9,12-13,15H,5-6,10-11H2,1-2H3,(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-(2,4-dimethoxyphenyl)urea?

1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 424.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 121116590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).