4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H27F3N6O3 — CID 87585162

About 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 87585162) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87585162
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1cccc(C(Nc2ccc(/C(N)=N/O)cc2)c2nc(-c3ccccc3)nn2C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N6O.C2HF3O2/c1-3-17-8-7-11-20(16-17)22(27-21-14-12-18(13-15-21)23(26)30-32)25-28-24(29-31(25)2)19-9-5-4-6-10-19;3-2(4,5)1(6)7/h4-16,22,27,32H,3H2,1-2H3,(H2,26,30);(H,6,7)
• InChIKey: GVVQVHAXIYCWBP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 138.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
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_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 87585162) is 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid is CCc1cccc(C(Nc2ccc(/C(N)=N/O)cc2)c2nc(-c3ccccc3)nn2C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is GVVQVHAXIYCWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O.C2HF3O2/c1-3-17-8-7-11-20(16-17)22(27-21-14-12-18(13-15-21)23(26)30-32)25-28-24(29-31(25)2)19-9-5-4-6-10-19;3-2(4,5)1(6)7/h4-16,22,27,32H,3H2,1-2H3,(H2,26,30);(H,6,7).

What are the key properties of 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87585162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).