1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine

C15H19FN4O2S — CID 75448666

IUPAC1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)cc1F
InChIInChI=1S/C15H19FN4O2S/c1-12-4-5-14(7-15(12)16)23(21,22)20-6-2-3-13(9-20)8-19-11-17-10-18-19/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3
InChIKeyHUBBEVGYZYHJHM-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.83
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine

1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 75448666) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID75448666
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)cc1F
InChIInChI=1S/C15H19FN4O2S/c1-12-4-5-14(7-15(12)16)23(21,22)20-6-2-3-13(9-20)8-19-11-17-10-18-19/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3
InChIKeyHUBBEVGYZYHJHM-UHFFFAOYSA-N
XLogP1.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 75448666) is 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is Cc1ccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is HUBBEVGYZYHJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-12-4-5-14(7-15(12)16)23(21,22)20-6-2-3-13(9-20)8-19-11-17-10-18-19/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 338.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 75448666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).