4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C35H30F3N11O3 — CID 161320042

About 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 161320042) has the molecular formula C35H30F3N11O3 and a molecular weight of 709.69 g/mol. Its IUPAC name is 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 161320042
• Molecular Formula: C35H30F3N11O3
• Molecular Weight: 709.69 g/mol
• Exact Mass: 709.25
• IUPAC Name: 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cncn2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cncn2C)nn1
• InChI: InChI=1S/C21H17F3N6O.C14H13N5O2/c1-13-6-7-14(20(31)26-16-5-3-4-15(9-16)21(22,23)24)8-18(13)30-11-17(27-28-30)19-10-25-12-29(19)2;1-9-3-4-10(14(20)21)5-12(9)19-7-11(16-17-19)13-6-15-8-18(13)2/h3-12H,1-2H3,(H,26,31);3-8H,1-2H3,(H,20,21)
• InChIKey: VKADIJMBQLRULL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 163.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 161320042) is 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cncn2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cncn2C)nn1.

What is the InChIKey of 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VKADIJMBQLRULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O.C14H13N5O2/c1-13-6-7-14(20(31)26-16-5-3-4-15(9-16)21(22,23)24)8-18(13)30-11-17(27-28-30)19-10-25-12-29(19)2;1-9-3-4-10(14(20)21)5-12(9)19-7-11(16-17-19)13-6-15-8-18(13)2/h3-12H,1-2H3,(H,26,31);3-8H,1-2H3,(H,20,21).

What are the key properties of 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 709.69 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 161320042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).