1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C26H33F3N6O3 — CID 169248052

About 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 169248052) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• PubChem CID: 169248052
• Molecular Formula: C26H33F3N6O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.26
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• SMILES: CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.COc1ccc(OC)c(-n2nnc(C=O)c2C)c1
• InChI: InChI=1S/C14H20F3N3.C12H13N3O3/c1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20;1-8-10(7-16)13-14-15(8)11-6-9(17-2)4-5-12(11)18-3/h3-4,9,18H,5-8,10H2,1-2H3;4-7H,1-3H3
• InChIKey: DVOZYEJQCAZCNB-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 169248052) is 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.COc1ccc(OC)c(-n2nnc(C=O)c2C)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The InChIKey is DVOZYEJQCAZCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3.C12H13N3O3/c1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20;1-8-10(7-16)13-14-15(8)11-6-9(17-2)4-5-12(11)18-3/h3-4,9,18H,5-8,10H2,1-2H3;4-7H,1-3H3.

What are the key properties of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 534.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 169248052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).