1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine

C14H18N4O2S — CID 87052262

IUPAC1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine
SMILESCS(=O)(=O)N1CCCCC1c1nncn1-c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-21(19,20)18-10-6-5-9-13(18)14-16-15-11-17(14)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3
InChIKeyDLPAIGYURPWRJV-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.75
Rot. Bonds3

About 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine

1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 87052262) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine
PubChem CID87052262
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine
SMILESCS(=O)(=O)N1CCCCC1c1nncn1-c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-21(19,20)18-10-6-5-9-13(18)14-16-15-11-17(14)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3
InChIKeyDLPAIGYURPWRJV-UHFFFAOYSA-N
XLogP1.75
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine (CID 87052262) is 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine is CS(=O)(=O)N1CCCCC1c1nncn1-c1ccccc1.
What is the InChIKey of 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is DLPAIGYURPWRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-21(19,20)18-10-6-5-9-13(18)14-16-15-11-17(14)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3.
What are the key properties of 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine?
1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 306.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 87052262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).