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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid

C42H42F2N14O5 — CID 158753501

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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid (PubChem CID 158753501) has the molecular formula C42H42F2N14O5 and a molecular weight of 860.89 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
• PubChem CID: 158753501
• Molecular Formula: C42H42F2N14O5
• Molecular Weight: 860.89 g/mol
• Exact Mass: 860.34
• 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
• SMILES: CC(C)(CN)c1nc(-c2ccc(F)cc2)n[nH]1.Cc1nc(-c2cncc(C(=O)NCC(C)(C)c3nc(-c4ccc(F)cc4)n[nH]3)c2)no1.Cc1nc(-c2cncc(C(=O)O)c2)no1
• InChI: InChI=1S/C21H20FN7O2.C12H15FN4.C9H7N3O3/c1-12-25-18(29-31-12)14-8-15(10-23-9-14)19(30)24-11-21(2,3)20-26-17(27-28-20)13-4-6-16(22)7-5-13;1-12(2,7-14)11-15-10(16-17-11)8-3-5-9(13)6-4-8;1-5-11-8(12-15-5)6-2-7(9(13)14)4-10-3-6/h4-10H,11H2,1-3H3,(H,24,30)(H,26,27,28);3-6H,7,14H2,1-2H3,(H,15,16,17);2-4H,1H3,(H,13,14)
• InChIKey: INTSAKYZSOQONV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 279.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.89
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid (CID 158753501) 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid is CC(C)(CN)c1nc(-c2ccc(F)cc2)n[nH]1.Cc1nc(-c2cncc(C(=O)NCC(C)(C)c3nc(-c4ccc(F)cc4)n[nH]3)c2)no1.Cc1nc(-c2cncc(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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid?

The InChIKey is INTSAKYZSOQONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2.C12H15FN4.C9H7N3O3/c1-12-25-18(29-31-12)14-8-15(10-23-9-14)19(30)24-11-21(2,3)20-26-17(27-28-20)13-4-6-16(22)7-5-13;1-12(2,7-14)11-15-10(16-17-11)8-3-5-9(13)6-4-8;1-5-11-8(12-15-5)6-2-7(9(13)14)4-10-3-6/h4-10H,11H2,1-3H3,(H,24,30)(H,26,27,28);3-6H,7,14H2,1-2H3,(H,15,16,17);2-4H,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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid has a molecular weight of 860.89 g/mol, XLogP of 6.06, 11 rotatable bonds, 5 hydrogen bond donors, and 15 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 158753501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).