[2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol

C30H26F3N5O2 — CID 148794863

About [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol

[2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol (PubChem CID 148794863) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol.

Molecular Properties

• Compound Name: [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol
• PubChem CID: 148794863
• Molecular Formula: C30H26F3N5O2
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.20
• IUPAC Name: [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol
• SMILES: CCc1ccccc1-c1ccccc1NC(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H26F3N5O2/c1-2-20-7-3-4-8-25(20)26-9-5-6-10-27(26)36-29(39)35-22-13-11-21(12-14-22)28-34-19-38(37-28)23-15-17-24(18-16-23)40-30(31,32)33/h3-19,29,35-36,39H,2H2,1H3
• InChIKey: OMXCVFUVMFNKRH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 84.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol?

The IUPAC name of [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol (CID 148794863) is [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol.

What is the SMILES notation for [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol?

The canonical SMILES for [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol is CCc1ccccc1-c1ccccc1NC(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol?

The InChIKey is OMXCVFUVMFNKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-2-20-7-3-4-8-25(20)26-9-5-6-10-27(26)36-29(39)35-22-13-11-21(12-14-22)28-34-19-38(37-28)23-15-17-24(18-16-23)40-30(31,32)33/h3-19,29,35-36,39H,2H2,1H3.

What are the key properties of [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol?

[2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol has a molecular weight of 545.57 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol is sourced from PubChem (CID 148794863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).