5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride

C24H25BrClF3N6S2 — CID 160502148

About 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride

5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride (PubChem CID 160502148) has the molecular formula C24H25BrClF3N6S2 and a molecular weight of 633.99 g/mol. Its IUPAC name is 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride
• PubChem CID: 160502148
• Molecular Formula: C24H25BrClF3N6S2
• Molecular Weight: 633.99 g/mol
• Exact Mass: 632.04
• IUPAC Name: 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride
• SMILES: Cl.Cn1c(SCCCN2C[C@H]3CC3(c3ccc(Br)cc3)C2)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1
• InChI: InChI=1S/C24H24BrF3N6S2.ClH/c1-32-20(18-10-17-19(24(26,27)28)31-33(2)21(17)36-18)29-30-22(32)35-9-3-8-34-12-15-11-23(15,13-34)14-4-6-16(25)7-5-14;/h4-7,10,15H,3,8-9,11-13H2,1-2H3;1H/t15-,23?;/m1./s1
• InChIKey: HMGHDTHKIILRRP-YXZNYDIRSA-N
• XLogP: 6.39
• TPSA: 51.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.99
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride?

The IUPAC name of 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride (CID 160502148) is 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride.

What is the SMILES notation for 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride?

The canonical SMILES for 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride is Cl.Cn1c(SCCCN2C[C@H]3CC3(c3ccc(Br)cc3)C2)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1.

What is the InChIKey of 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride?

The InChIKey is HMGHDTHKIILRRP-YXZNYDIRSA-N. The full InChI is InChI=1S/C24H24BrF3N6S2.ClH/c1-32-20(18-10-17-19(24(26,27)28)31-33(2)21(17)36-18)29-30-22(32)35-9-3-8-34-12-15-11-23(15,13-34)14-4-6-16(25)7-5-14;/h4-7,10,15H,3,8-9,11-13H2,1-2H3;1H/t15-,23?;/m1./s1.

What are the key properties of 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride?

5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride has a molecular weight of 633.99 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(5S)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole;hydrochloride is sourced from PubChem (CID 160502148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).