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

C23H26BrF3N6O2S — CID 69043787

About (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid (PubChem CID 69043787) has the molecular formula C23H26BrF3N6O2S and a molecular weight of 587.47 g/mol. Its IUPAC name is (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid
• PubChem CID: 69043787
• Molecular Formula: C23H26BrF3N6O2S
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.10
• IUPAC Name: (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid
• SMILES: Cn1cc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(Br)cc4)C3)n2C)c(C(F)(F)F)n1.O=CO
• InChI: InChI=1S/C22H24BrF3N6S.CH2O2/c1-30-12-17(18(29-30)22(24,25)26)19-27-28-20(31(19)2)33-9-3-8-32-11-15-10-21(15,13-32)14-4-6-16(23)7-5-14;2-1-3/h4-7,12,15H,3,8-11,13H2,1-2H3;1H,(H,2,3)/t15-,21+;/m0./s1
• InChIKey: DBIQSJAPZCVPGL-QWABXWKJSA-N
• XLogP: 4.45
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid (CID 69043787) is (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid is Cn1cc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(Br)cc4)C3)n2C)c(C(F)(F)F)n1.O=CO.

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

The InChIKey is DBIQSJAPZCVPGL-QWABXWKJSA-N. The full InChI is InChI=1S/C22H24BrF3N6S.CH2O2/c1-30-12-17(18(29-30)22(24,25)26)19-27-28-20(31(19)2)33-9-3-8-32-11-15-10-21(15,13-32)14-4-6-16(23)7-5-14;2-1-3/h4-7,12,15H,3,8-11,13H2,1-2H3;1H,(H,2,3)/t15-,21+;/m0./s1.

What are the key properties of (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid has a molecular weight of 587.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane;formic acid is sourced from PubChem (CID 69043787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).