4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H26BrN6O2S+ — CID 2430311

About 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2430311) has the molecular formula C24H26BrN6O2S+ and a molecular weight of 542.48 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 2430311
• Molecular Formula: C24H26BrN6O2S+
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.10
• IUPAC Name: 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(-n2c(-c3ccccc3Br)nn(C[NH+]3CCOCC3)c2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C24H25BrN6O2S/c1-17-21(23(32)31(27(17)2)18-8-4-3-5-9-18)30-22(19-10-6-7-11-20(19)25)26-29(24(30)34)16-28-12-14-33-15-13-28/h3-11H,12-16H2,1-2H3/p+1
• InChIKey: OHIVCFZZTAFPFV-UHFFFAOYSA-O
• XLogP: 2.50
• TPSA: 63.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2430311) is 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2c(-c3ccccc3Br)nn(C[NH+]3CCOCC3)c2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is OHIVCFZZTAFPFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25BrN6O2S/c1-17-21(23(32)31(27(17)2)18-8-4-3-5-9-18)30-22(19-10-6-7-11-20(19)25)26-29(24(30)34)16-28-12-14-33-15-13-28/h3-11H,12-16H2,1-2H3/p+1.

What are the key properties of 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 542.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-bromophenyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2430311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).