[[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate

C27H24F4N6O2 — CID 173113812

About [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate

[[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate (PubChem CID 173113812) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate
• PubChem CID: 173113812
• Molecular Formula: C27H24F4N6O2
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.19
• IUPAC Name: [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate
• SMILES: CCc1cccc(C(Nc2ccc(C(N)=NOC(=O)C(F)(F)F)c(F)c2)c2nc(-c3ccccc3)nn2C)c1
• InChI: InChI=1S/C27H24F4N6O2/c1-3-16-8-7-11-18(14-16)22(25-34-24(35-37(25)2)17-9-5-4-6-10-17)33-19-12-13-20(21(28)15-19)23(32)36-39-26(38)27(29,30)31/h4-15,22,33H,3H2,1-2H3,(H2,32,36)
• InChIKey: AWZPFFYVVBNPIM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate (CID 173113812) is [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate is CCc1cccc(C(Nc2ccc(C(N)=NOC(=O)C(F)(F)F)c(F)c2)c2nc(-c3ccccc3)nn2C)c1.

What is the InChIKey of [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate?

The InChIKey is AWZPFFYVVBNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-3-16-8-7-11-18(14-16)22(25-34-24(35-37(25)2)17-9-5-4-6-10-17)33-19-12-13-20(21(28)15-19)23(32)36-39-26(38)27(29,30)31/h4-15,22,33H,3H2,1-2H3,(H2,32,36).

What are the key properties of [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate?

[[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate has a molecular weight of 540.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173113812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).