1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine

C22H24BrFN4S — CID 16594059

IUPAC1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESFc1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C22H24BrFN4S/c23-20-13-19(24)10-9-18(20)16-29-22-26-25-21(15-27-11-5-2-6-12-27)28(22)14-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2
InChIKeyFRRQUKQEVQJLEK-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.51
Rot. Bonds7

About 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine

1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 16594059) has the molecular formula C22H24BrFN4S and a molecular weight of 475.43 g/mol. Its IUPAC name is 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID16594059
Molecular FormulaC22H24BrFN4S
Molecular Weight475.43 g/mol
Exact Mass474.09
IUPAC Name1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESFc1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C22H24BrFN4S/c23-20-13-19(24)10-9-18(20)16-29-22-26-25-21(15-27-11-5-2-6-12-27)28(22)14-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2
InChIKeyFRRQUKQEVQJLEK-UHFFFAOYSA-N
XLogP5.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (CID 16594059) is 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is Fc1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c(Br)c1.
What is the InChIKey of 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is FRRQUKQEVQJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4S/c23-20-13-19(24)10-9-18(20)16-29-22-26-25-21(15-27-11-5-2-6-12-27)28(22)14-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2.
What are the key properties of 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 475.43 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 16594059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).