3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole

C46H56N11O+ — CID 160996183

About 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole

3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole (PubChem CID 160996183) has the molecular formula C46H56N11O+ and a molecular weight of 779.03 g/mol. Its IUPAC name is 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole
• PubChem CID: 160996183
• Molecular Formula: C46H56N11O+
• Molecular Weight: 779.03 g/mol
• Exact Mass: 778.47
• IUPAC Name: 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole
• SMILES: CC(C)[n+]1nnnn1-c1ccccc1.CC(C)c1cnn(C)c1-c1ccccc1.CC(C)n1cnnc1-c1ccccc1.Cc1noc(C(C)C)c1-c1ccccc1
• InChI: InChI=1S/C13H16N2.C13H15NO.C11H13N3.C9H12N5/c1-10(2)12-9-14-15(3)13(12)11-7-5-4-6-8-11;1-9(2)13-12(10(3)14-15-13)11-7-5-4-6-8-11;1-9(2)14-8-12-13-11(14)10-6-4-3-5-7-10;1-8(2)13-11-10-12-14(13)9-6-4-3-5-7-9/h4-10H,1-3H3;4-9H,1-3H3;3-9H,1-2H3;3-8H,1-2H3/q;;;+1
• InChIKey: NIJHGYXFWOHSPE-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 122.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.03
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole?

The IUPAC name of 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole (CID 160996183) is 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole.

What is the SMILES notation for 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole?

The canonical SMILES for 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole is CC(C)[n+]1nnnn1-c1ccccc1.CC(C)c1cnn(C)c1-c1ccccc1.CC(C)n1cnnc1-c1ccccc1.Cc1noc(C(C)C)c1-c1ccccc1.

What is the InChIKey of 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole?

The InChIKey is NIJHGYXFWOHSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C13H15NO.C11H13N3.C9H12N5/c1-10(2)12-9-14-15(3)13(12)11-7-5-4-6-8-11;1-9(2)13-12(10(3)14-15-13)11-7-5-4-6-8-11;1-9(2)14-8-12-13-11(14)10-6-4-3-5-7-10;1-8(2)13-11-10-12-14(13)9-6-4-3-5-7-9/h4-10H,1-3H3;4-9H,1-3H3;3-9H,1-2H3;3-8H,1-2H3/q;;;+1.

What are the key properties of 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole?

3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 779.03 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-phenyl-2-propan-2-ylpentazol-2-ium;3-phenyl-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 160996183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).