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

C19H20BrFN4OS — CID 55861066

IUPAC1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESFc1ccc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc1Br
InChIInChI=1S/C19H20BrFN4OS/c20-16-11-14(6-7-17(16)21)13-27-19-23-22-18(24-8-2-1-3-9-24)25(19)12-15-5-4-10-26-15/h4-7,10-11H,1-3,8-9,12-13H2
InChIKeyMFCIXYSMRZWCIX-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.10
Rot. Bonds6

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

1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 55861066) has the molecular formula C19H20BrFN4OS and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID55861066
Molecular FormulaC19H20BrFN4OS
Molecular Weight451.37 g/mol
Exact Mass450.05
IUPAC Name1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESFc1ccc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc1Br
InChIInChI=1S/C19H20BrFN4OS/c20-16-11-14(6-7-17(16)21)13-27-19-23-22-18(24-8-2-1-3-9-24)25(19)12-15-5-4-10-26-15/h4-7,10-11H,1-3,8-9,12-13H2
InChIKeyMFCIXYSMRZWCIX-UHFFFAOYSA-N
XLogP5.10
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 55861066) is 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Fc1ccc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc1Br.
What is the InChIKey of 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is MFCIXYSMRZWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4OS/c20-16-11-14(6-7-17(16)21)13-27-19-23-22-18(24-8-2-1-3-9-24)25(19)12-15-5-4-10-26-15/h4-7,10-11H,1-3,8-9,12-13H2.
What are the key properties of 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 451.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 55861066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).