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

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

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 55547989
3-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 49312552
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18144121
1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55502393
3-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882929
2-N-(4-fluorophenyl)-6-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 42470447
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827
4-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42161446
4-[5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 78867230
5-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613342
(2S)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94818482
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509

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).