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

C21H22ClFN4S — CID 16515657

IUPAC1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESFc1ccc(-n2c(CN3CCCCC3)nnc2SCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClFN4S/c22-17-6-4-5-16(13-17)15-28-21-25-24-20(14-26-11-2-1-3-12-26)27(21)19-9-7-18(23)8-10-19/h4-10,13H,1-3,11-12,14-15H2
InChIKeyHZHRYLAJWOHVOF-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.34
Rot. Bonds6

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

1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 16515657) has the molecular formula C21H22ClFN4S and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID16515657
Molecular FormulaC21H22ClFN4S
Molecular Weight416.95 g/mol
Exact Mass416.12
IUPAC Name1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESFc1ccc(-n2c(CN3CCCCC3)nnc2SCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClFN4S/c22-17-6-4-5-16(13-17)15-28-21-25-24-20(14-26-11-2-1-3-12-26)27(21)19-9-7-18(23)8-10-19/h4-10,13H,1-3,11-12,14-15H2
InChIKeyHZHRYLAJWOHVOF-UHFFFAOYSA-N
XLogP5.34
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 16515657) is 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine is Fc1ccc(-n2c(CN3CCCCC3)nnc2SCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is HZHRYLAJWOHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4S/c22-17-6-4-5-16(13-17)15-28-21-25-24-20(14-26-11-2-1-3-12-26)27(21)19-9-7-18(23)8-10-19/h4-10,13H,1-3,11-12,14-15H2.
What are the key properties of 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 416.95 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 16515657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).