2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one

C29H28F3N7O3 — CID 126701357

About 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one

2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one (PubChem CID 126701357) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one.

Molecular Properties

• Compound Name: 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one
• PubChem CID: 126701357
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one
• SMILES: CCCc1ccc(C)cc1N1C(=O)CN=C1NC(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H28F3N7O3/c1-3-4-19-6-5-18(2)15-24(19)39-25(40)16-33-27(39)36-28(41)35-21-9-7-20(8-10-21)26-34-17-38(37-26)22-11-13-23(14-12-22)42-29(30,31)32/h5-15,17,28,35,41H,3-4,16H2,1-2H3,(H,33,36)
• InChIKey: VZEKILDUPHENMY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 116.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one?

The IUPAC name of 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one (CID 126701357) is 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one.

What is the SMILES notation for 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one?

The canonical SMILES for 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one is CCCc1ccc(C)cc1N1C(=O)CN=C1NC(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one?

The InChIKey is VZEKILDUPHENMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-3-4-19-6-5-18(2)15-24(19)39-25(40)16-33-27(39)36-28(41)35-21-9-7-20(8-10-21)26-34-17-38(37-26)22-11-13-23(14-12-22)42-29(30,31)32/h5-15,17,28,35,41H,3-4,16H2,1-2H3,(H,33,36).

What are the key properties of 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one?

2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one has a molecular weight of 579.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]amino]-1-(5-methyl-2-propylphenyl)-4H-imidazol-5-one is sourced from PubChem (CID 126701357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).