2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C40H32F6N12O5 — CID 160806826

About 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 160806826) has the molecular formula C40H32F6N12O5 and a molecular weight of 874.76 g/mol. Its IUPAC name is 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 160806826
• Molecular Formula: C40H32F6N12O5
• Molecular Weight: 874.76 g/mol
• Exact Mass: 874.25
• IUPAC Name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: NCCc1nc(-c2ccccc2)n[nH]1.O=C(NCCc1nc(-c2ccccc2)n[nH]1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C20H15F3N6O2.C10H5F3N2O3.C10H12N4/c21-20(22,23)19-26-17(29-31-19)13-7-4-8-14(11-13)18(30)24-10-9-15-25-16(28-27-15)12-5-2-1-3-6-12;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-8,11H,9-10H2,(H,24,30)(H,25,27,28);1-4H,(H,16,17);1-5H,6-7,11H2,(H,12,13,14)
• InChIKey: SDUNIHSQQPFTJT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 253.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.76
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 160806826) is 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is NCCc1nc(-c2ccccc2)n[nH]1.O=C(NCCc1nc(-c2ccccc2)n[nH]1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is SDUNIHSQQPFTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2.C10H5F3N2O3.C10H12N4/c21-20(22,23)19-26-17(29-31-19)13-7-4-8-14(11-13)18(30)24-10-9-15-25-16(28-27-15)12-5-2-1-3-6-12;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-8,11H,9-10H2,(H,24,30)(H,25,27,28);1-4H,(H,16,17);1-5H,6-7,11H2,(H,12,13,14).

What are the key properties of 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 874.76 g/mol, XLogP of 6.94, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 160806826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).