1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole

C14H16N4O4S — CID 72864400

IUPAC1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole
SMILESCS(=O)(=O)N1CCC[C@H]1c1ncnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N4O4S/c1-23(19,20)17-6-2-3-11(17)14-15-8-16-18(14)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyCMWFQQWQOOXDIW-NSHDSACASA-N
MW336.37 g/mol
LogP1.09
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole

1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 72864400) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole
PubChem CID72864400
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole
SMILESCS(=O)(=O)N1CCC[C@H]1c1ncnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N4O4S/c1-23(19,20)17-6-2-3-11(17)14-15-8-16-18(14)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyCMWFQQWQOOXDIW-NSHDSACASA-N
XLogP1.09
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole (CID 72864400) is 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole is CS(=O)(=O)N1CCC[C@H]1c1ncnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is CMWFQQWQOOXDIW-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-23(19,20)17-6-2-3-11(17)14-15-8-16-18(14)10-4-5-12-13(7-10)22-9-21-12/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 336.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 72864400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).