1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C24H25N6O3+ — CID 158389390

About 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 158389390) has the molecular formula C24H25N6O3+ and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• PubChem CID: 158389390
• Molecular Formula: C24H25N6O3+
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• SMILES: Cn1n[n+](C)c2ccc(-c3noc(C4CCN(C(=O)CCC(=O)c5ccccc5)C4)n3)cc21
• InChI: InChI=1S/C24H25N6O3/c1-28-19-9-8-17(14-20(19)29(2)27-28)23-25-24(33-26-23)18-12-13-30(15-18)22(32)11-10-21(31)16-6-4-3-5-7-16/h3-9,14,18H,10-13,15H2,1-2H3/q+1
• InChIKey: MBWLZJATYXLXJT-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 98.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?

The IUPAC name of 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 158389390) is 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

What is the SMILES notation for 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?

The canonical SMILES for 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is Cn1n[n+](C)c2ccc(-c3noc(C4CCN(C(=O)CCC(=O)c5ccccc5)C4)n3)cc21.

What is the InChIKey of 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?

The InChIKey is MBWLZJATYXLXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N6O3/c1-28-19-9-8-17(14-20(19)29(2)27-28)23-25-24(33-26-23)18-12-13-30(15-18)22(32)11-10-21(31)16-6-4-3-5-7-16/h3-9,14,18H,10-13,15H2,1-2H3/q+1.

What are the key properties of 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?

1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 445.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 158389390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).