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

C48H50N12O7 — CID 158319559

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

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine (PubChem CID 158319559) has the molecular formula C48H50N12O7 and a molecular weight of 907.01 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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine.

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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine
• PubChem CID: 158319559
• Molecular Formula: C48H50N12O7
• Molecular Weight: 907.01 g/mol
• Exact Mass: 906.39
• IUPAC Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine
• SMILES: Cc1nc(-c2cccc(C(=O)NCC3(c4nc(-c5ccccc5)n[nH]4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2nc(-c3ccccc3)n[nH]2)CCOCC1
• InChI: InChI=1S/C24H24N6O3.C14H18N4O.C10H8N2O3/c1-16-26-21(30-33-16)18-8-5-9-19(14-18)22(31)25-15-24(10-12-32-13-11-24)23-27-20(28-29-23)17-6-3-2-4-7-17;15-10-14(6-8-19-9-7-14)13-16-12(17-18-13)11-4-2-1-3-5-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,14H,10-13,15H2,1H3,(H,25,31)(H,27,28,29);1-5H,6-10,15H2,(H,16,17,18);2-5H,1H3,(H,13,14)
• InChIKey: GORFUBGNLZMCCM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 271.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine?

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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine (CID 158319559) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine.

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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine?

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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine is Cc1nc(-c2cccc(C(=O)NCC3(c4nc(-c5ccccc5)n[nH]4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2nc(-c3ccccc3)n[nH]2)CCOCC1.

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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine?

The InChIKey is GORFUBGNLZMCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3.C14H18N4O.C10H8N2O3/c1-16-26-21(30-33-16)18-8-5-9-19(14-18)22(31)25-15-24(10-12-32-13-11-24)23-27-20(28-29-23)17-6-3-2-4-7-17;15-10-14(6-8-19-9-7-14)13-16-12(17-18-13)11-4-2-1-3-5-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,14H,10-13,15H2,1H3,(H,25,31)(H,27,28,29);1-5H,6-10,15H2,(H,16,17,18);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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine?

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine has a molecular weight of 907.01 g/mol, XLogP of 6.53, 11 rotatable bonds, 5 hydrogen bond donors, and 15 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-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methyl]benzamide;[4-(3-phenyl-1H-1,2,4-triazol-5-yl)oxan-4-yl]methanamine is sourced from PubChem (CID 158319559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).