1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole

C11H13N3O2S — CID 10243880

IUPAC1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole
SMILESCS(=O)(=O)n1cnc(CCc2ccccc2)n1
InChIInChI=1S/C11H13N3O2S/c1-17(15,16)14-9-12-11(13-14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyHBSMCGIGYQWAHY-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.87
Rot. Bonds4

About 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole

1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole (PubChem CID 10243880) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole
PubChem CID10243880
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole
SMILESCS(=O)(=O)n1cnc(CCc2ccccc2)n1
InChIInChI=1S/C11H13N3O2S/c1-17(15,16)14-9-12-11(13-14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyHBSMCGIGYQWAHY-UHFFFAOYSA-N
XLogP0.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole (CID 10243880) is 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole is CS(=O)(=O)n1cnc(CCc2ccccc2)n1.
What is the InChIKey of 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is HBSMCGIGYQWAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-17(15,16)14-9-12-11(13-14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole?
1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 10243880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).