4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine

C17H24N4O2S — CID 91919501

IUPAC4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C17H24N4O2S/c1-2-12-24(22,23)20-10-8-15(9-11-20)13-17-19-18-14-21(17)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3
InChIKeyVYRYSDZYJZGFTK-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.26
Rot. Bonds6

About 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine

4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine (PubChem CID 91919501) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine
PubChem CID91919501
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C17H24N4O2S/c1-2-12-24(22,23)20-10-8-15(9-11-20)13-17-19-18-14-21(17)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3
InChIKeyVYRYSDZYJZGFTK-UHFFFAOYSA-N
XLogP2.26
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
The IUPAC name of 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine (CID 91919501) is 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine.
What is the SMILES notation for 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
The canonical SMILES for 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine is CCCS(=O)(=O)N1CCC(Cc2nncn2-c2ccccc2)CC1.
What is the InChIKey of 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
The InChIKey is VYRYSDZYJZGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-2-12-24(22,23)20-10-8-15(9-11-20)13-17-19-18-14-21(17)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3.
What are the key properties of 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine has a molecular weight of 348.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine is sourced from PubChem (CID 91919501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).