5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole

C13H18N4O2S — CID 650454

IUPAC5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18N4O2S/c1-10-3-4-13-12(9-10)14-15-17(13)11-5-7-16(8-6-11)20(2,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKeyDACPFONQJGDQBM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.34
Rot. Bonds2

About 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole

5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole (PubChem CID 650454) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole.

Molecular Properties

Compound Name5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole
PubChem CID650454
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18N4O2S/c1-10-3-4-13-12(9-10)14-15-17(13)11-5-7-16(8-6-11)20(2,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKeyDACPFONQJGDQBM-UHFFFAOYSA-N
XLogP1.34
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole?
The IUPAC name of 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole (CID 650454) is 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole.
What is the SMILES notation for 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole?
The canonical SMILES for 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole is Cc1ccc2c(c1)nnn2C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole?
The InChIKey is DACPFONQJGDQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-3-4-13-12(9-10)14-15-17(13)11-5-7-16(8-6-11)20(2,18)19/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole?
5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole has a molecular weight of 294.38 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylsulfonylpiperidin-4-yl)benzotriazole is sourced from PubChem (CID 650454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).