5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline

C20H20ClF3N4O2 — CID 70246209

About 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline

5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline (PubChem CID 70246209) has the molecular formula C20H20ClF3N4O2 and a molecular weight of 440.85 g/mol. Its IUPAC name is 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline
• PubChem CID: 70246209
• Molecular Formula: C20H20ClF3N4O2
• Molecular Weight: 440.85 g/mol
• Exact Mass: 440.12
• IUPAC Name: 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline
• SMILES: COc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3N)n2C)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H20ClF3N4O2/c1-19(2,30-16-8-5-11(21)9-15(16)25)18-27-26-17(28(18)3)13-7-6-12(29-4)10-14(13)20(22,23)24/h5-10H,25H2,1-4H3
• InChIKey: LBWNDWYXZYBNEW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?

The IUPAC name of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline (CID 70246209) is 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline.

What is the SMILES notation for 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?

The canonical SMILES for 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline is COc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3N)n2C)c(C(F)(F)F)c1.

What is the InChIKey of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?

The InChIKey is LBWNDWYXZYBNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2/c1-19(2,30-16-8-5-11(21)9-15(16)25)18-27-26-17(28(18)3)13-7-6-12(29-4)10-14(13)20(22,23)24/h5-10H,25H2,1-4H3.

What are the key properties of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline?

5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline has a molecular weight of 440.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]aniline is sourced from PubChem (CID 70246209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).