5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole

C14H18N4O2S — CID 71837237

IUPAC5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESCCS(=O)(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4O2S/c1-2-21(19,20)18-10-6-9-12(18)14-15-13(16-17-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,16,17)
InChIKeyLHTBEVQVFKJKRM-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.96
Rot. Bonds4

About 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole

5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 71837237) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole
PubChem CID71837237
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESCCS(=O)(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4O2S/c1-2-21(19,20)18-10-6-9-12(18)14-15-13(16-17-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,16,17)
InChIKeyLHTBEVQVFKJKRM-UHFFFAOYSA-N
XLogP1.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole (CID 71837237) is 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole is CCS(=O)(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is LHTBEVQVFKJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-21(19,20)18-10-6-9-12(18)14-15-13(16-17-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,16,17).
What are the key properties of 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 306.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 71837237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).