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

C15H20ClFN4S — CID 154906774

IUPAC4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESCl.Cn1c(SCc2ccc(F)cc2)nnc1C1CCNCC1
InChIInChI=1S/C15H19FN4S.ClH/c1-20-14(12-6-8-17-9-7-12)18-19-15(20)21-10-11-2-4-13(16)5-3-11;/h2-5,12,17H,6-10H2,1H3;1H
InChIKeyAMVMPJIMOVOXGM-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.14
Rot. Bonds4

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

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride (PubChem CID 154906774) has the molecular formula C15H20ClFN4S and a molecular weight of 342.87 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
PubChem CID154906774
Molecular FormulaC15H20ClFN4S
Molecular Weight342.87 g/mol
Exact Mass342.11
IUPAC Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESCl.Cn1c(SCc2ccc(F)cc2)nnc1C1CCNCC1
InChIInChI=1S/C15H19FN4S.ClH/c1-20-14(12-6-8-17-9-7-12)18-19-15(20)21-10-11-2-4-13(16)5-3-11;/h2-5,12,17H,6-10H2,1H3;1H
InChIKeyAMVMPJIMOVOXGM-UHFFFAOYSA-N
XLogP3.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride (CID 154906774) is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride is Cl.Cn1c(SCc2ccc(F)cc2)nnc1C1CCNCC1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The InChIKey is AMVMPJIMOVOXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S.ClH/c1-20-14(12-6-8-17-9-7-12)18-19-15(20)21-10-11-2-4-13(16)5-3-11;/h2-5,12,17H,6-10H2,1H3;1H.
What are the key properties of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride is sourced from PubChem (CID 154906774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).