3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine

C44H46N12O5 — CID 157402129

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 157402129) has the molecular formula C44H46N12O5 and a molecular weight of 822.93 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

• Compound Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine
• PubChem CID: 157402129
• Molecular Formula: C44H46N12O5
• Molecular Weight: 822.93 g/mol
• Exact Mass: 822.37
• IUPAC Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine
• SMILES: CC(C)(CN)c1nc(-c2ccccc2)n[nH]1.Cc1nc(-c2cccc(C(=O)NCC(C)(C)c3nc(-c4ccccc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1
• InChI: InChI=1S/C22H22N6O2.C12H16N4.C10H8N2O3/c1-14-24-19(28-30-14)16-10-7-11-17(12-16)20(29)23-13-22(2,3)21-25-18(26-27-21)15-8-5-4-6-9-15;1-12(2,8-13)11-14-10(15-16-11)9-6-4-3-5-7-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-12H,13H2,1-3H3,(H,23,29)(H,25,26,27);3-7H,8,13H2,1-2H3,(H,14,15,16);2-5H,1H3,(H,13,14)
• InChIKey: BNHJGSZVCMDVLH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 253.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.93
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine (CID 157402129) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine.

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

The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine is CC(C)(CN)c1nc(-c2ccccc2)n[nH]1.Cc1nc(-c2cccc(C(=O)NCC(C)(C)c3nc(-c4ccccc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.

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

The InChIKey is BNHJGSZVCMDVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C12H16N4.C10H8N2O3/c1-14-24-19(28-30-14)16-10-7-11-17(12-16)20(29)23-13-22(2,3)21-25-18(26-27-21)15-8-5-4-6-9-15;1-12(2,8-13)11-14-10(15-16-11)9-6-4-3-5-7-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-12H,13H2,1-3H3,(H,23,29)(H,25,26,27);3-7H,8,13H2,1-2H3,(H,14,15,16);2-5H,1H3,(H,13,14).

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

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 822.93 g/mol, XLogP of 6.99, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propyl]benzamide;2-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 157402129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).