1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H20F3N5O6 — CID 22339681

About 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 22339681) has the molecular formula C25H20F3N5O6 and a molecular weight of 543.46 g/mol. Its IUPAC name is 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 22339681
• Molecular Formula: C25H20F3N5O6
• Molecular Weight: 543.46 g/mol
• Exact Mass: 543.14
• IUPAC Name: 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H20F3N5O6/c1-13-9-16(33-24(37)32-21(35)12-29-33)10-14(2)22(13)38-18-7-8-20(34)19(11-18)31-23(36)30-15-3-5-17(6-4-15)39-25(26,27)28/h3-12,34H,1-2H3,(H2,30,31,36)(H,32,35,37)
• InChIKey: JIMPGRVPAHZGRQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 147.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 22339681) is 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is JIMPGRVPAHZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O6/c1-13-9-16(33-24(37)32-21(35)12-29-33)10-14(2)22(13)38-18-7-8-20(34)19(11-18)31-23(36)30-15-3-5-17(6-4-15)39-25(26,27)28/h3-12,34H,1-2H3,(H2,30,31,36)(H,32,35,37).

What are the key properties of 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 543.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 22339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).