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

C13H16N4O2S — CID 71837238

IUPAC5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESCS(=O)(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4O2S/c1-20(18,19)17-9-5-8-11(17)13-14-12(15-16-13)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,14,15,16)
InChIKeyUJDNVJFQNQAIAT-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.57
Rot. Bonds3

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

5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 71837238) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole
PubChem CID71837238
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESCS(=O)(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4O2S/c1-20(18,19)17-9-5-8-11(17)13-14-12(15-16-13)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,14,15,16)
InChIKeyUJDNVJFQNQAIAT-UHFFFAOYSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole (CID 71837238) is 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole is CS(=O)(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is UJDNVJFQNQAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-20(18,19)17-9-5-8-11(17)13-14-12(15-16-13)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,14,15,16).
What are the key properties of 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole?
5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 292.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 71837238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).