2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C44H44F2N12O5 — CID 158569894

About 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 158569894) has the molecular formula C44H44F2N12O5 and a molecular weight of 858.91 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 158569894
• Molecular Formula: C44H44F2N12O5
• Molecular Weight: 858.91 g/mol
• Exact Mass: 858.35
• IUPAC Name: 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: CC(C)(CN)c1nc(-c2ccc(F)cc2)n[nH]1.Cc1nc(-c2cccc(C(=O)NCC(C)(C)c3nc(-c4ccc(F)cc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1
• InChI: InChI=1S/C22H21FN6O2.C12H15FN4.C10H8N2O3/c1-13-25-19(29-31-13)15-5-4-6-16(11-15)20(30)24-12-22(2,3)21-26-18(27-28-21)14-7-9-17(23)10-8-14;1-12(2,7-14)11-15-10(16-17-11)8-3-5-9(13)6-4-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-11H,12H2,1-3H3,(H,24,30)(H,26,27,28);3-6H,7,14H2,1-2H3,(H,15,16,17);2-5H,1H3,(H,13,14)
• InChIKey: HRYHSAMSZKPCNX-UHFFFAOYSA-N
• XLogP: 7.27
• 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	858.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 158569894) is 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is CC(C)(CN)c1nc(-c2ccc(F)cc2)n[nH]1.Cc1nc(-c2cccc(C(=O)NCC(C)(C)c3nc(-c4ccc(F)cc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.

What is the InChIKey of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is HRYHSAMSZKPCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2.C12H15FN4.C10H8N2O3/c1-13-25-19(29-31-13)15-5-4-6-16(11-15)20(30)24-12-22(2,3)21-26-18(27-28-21)14-7-9-17(23)10-8-14;1-12(2,7-14)11-15-10(16-17-11)8-3-5-9(13)6-4-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-11H,12H2,1-3H3,(H,24,30)(H,26,27,28);3-6H,7,14H2,1-2H3,(H,15,16,17);2-5H,1H3,(H,13,14).

What are the key properties of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 858.91 g/mol, XLogP of 7.27, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 158569894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).