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

C20H22FN5O3 — CID 121078039

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

1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 121078039) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 121078039
• Molecular Formula: C20H22FN5O3
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.17
• IUPAC Name: 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)NCCn2nc(-c3ccc(F)cc3)n(C)c2=O)cc1
• InChI: InChI=1S/C20H22FN5O3/c1-25-18(15-5-7-16(21)8-6-15)24-26(20(25)28)12-11-22-19(27)23-13-14-3-9-17(29-2)10-4-14/h3-10H,11-13H2,1-2H3,(H2,22,23,27)
• InChIKey: HLAFDVVCVDJCHZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea (CID 121078039) is 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea.

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

The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCn2nc(-c3ccc(F)cc3)n(C)c2=O)cc1.

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

The InChIKey is HLAFDVVCVDJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-25-18(15-5-7-16(21)8-6-15)24-26(20(25)28)12-11-22-19(27)23-13-14-3-9-17(29-2)10-4-14/h3-10H,11-13H2,1-2H3,(H2,22,23,27).

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

1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 399.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 121078039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).