(1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid

C24H28BrN5O2S — CID 69043604

About (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid

(1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid (PubChem CID 69043604) has the molecular formula C24H28BrN5O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid.

Molecular Properties

• Compound Name: (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid
• PubChem CID: 69043604
• Molecular Formula: C24H28BrN5O2S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.11
• IUPAC Name: (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid
• SMILES: Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(Br)cc4)C3)n2C)cn1.O=CO
• InChI: InChI=1S/C23H26BrN5S.CH2O2/c1-16-4-5-17(13-25-16)21-26-27-22(28(21)2)30-11-3-10-29-14-19-12-23(19,15-29)18-6-8-20(24)9-7-18;2-1-3/h4-9,13,19H,3,10-12,14-15H2,1-2H3;1H,(H,2,3)/t19-,23+;/m0./s1
• InChIKey: HRODDHWSPWTHBY-ADMBKAPUSA-N
• XLogP: 4.40
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid?

The IUPAC name of (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid (CID 69043604) is (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid.

What is the SMILES notation for (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid?

The canonical SMILES for (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid is Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(Br)cc4)C3)n2C)cn1.O=CO.

What is the InChIKey of (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid?

The InChIKey is HRODDHWSPWTHBY-ADMBKAPUSA-N. The full InChI is InChI=1S/C23H26BrN5S.CH2O2/c1-16-4-5-17(13-25-16)21-26-27-22(28(21)2)30-11-3-10-29-14-19-12-23(19,15-29)18-6-8-20(24)9-7-18;2-1-3/h4-9,13,19H,3,10-12,14-15H2,1-2H3;1H,(H,2,3)/t19-,23+;/m0./s1.

What are the key properties of (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid?

(1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid has a molecular weight of 530.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid is sourced from PubChem (CID 69043604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).