2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C27H24BrN5OS — CID 2485299

About 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2485299) has the molecular formula C27H24BrN5OS and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 2485299
• Molecular Formula: C27H24BrN5OS
• Molecular Weight: 546.49 g/mol
• Exact Mass: 545.09
• IUPAC Name: 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C27H24BrN5OS/c1-17-14-24(18(2)32(17)22-12-10-21(28)11-13-22)25(34)16-35-27-31-30-26(33(27)29)15-20-8-5-7-19-6-3-4-9-23(19)20/h3-14H,15-16,29H2,1-2H3
• InChIKey: TZQYCWBZMBCTTO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 78.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2485299) is 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1-c1ccc(Br)cc1.

What is the InChIKey of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is TZQYCWBZMBCTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5OS/c1-17-14-24(18(2)32(17)22-12-10-21(28)11-13-22)25(34)16-35-27-31-30-26(33(27)29)15-20-8-5-7-19-6-3-4-9-23(19)20/h3-14H,15-16,29H2,1-2H3.

What are the key properties of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 546.49 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2485299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).