1-pyrrolidin-1-ylsulfonylbenzotriazole

C10H12N4O2S — CID 3850426

IUPAC1-pyrrolidin-1-ylsulfonylbenzotriazole
SMILESO=S(=O)(N1CCCC1)n1nnc2ccccc21
InChIInChI=1S/C10H12N4O2S/c15-17(16,13-7-3-4-8-13)14-10-6-2-1-5-9(10)11-12-14/h1-2,5-6H,3-4,7-8H2
InChIKeyYYXDTEFYGZYNHV-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.62
Rot. Bonds2

About 1-pyrrolidin-1-ylsulfonylbenzotriazole

1-pyrrolidin-1-ylsulfonylbenzotriazole (PubChem CID 3850426) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-pyrrolidin-1-ylsulfonylbenzotriazole
PubChem CID3850426
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-pyrrolidin-1-ylsulfonylbenzotriazole
SMILESO=S(=O)(N1CCCC1)n1nnc2ccccc21
InChIInChI=1S/C10H12N4O2S/c15-17(16,13-7-3-4-8-13)14-10-6-2-1-5-9(10)11-12-14/h1-2,5-6H,3-4,7-8H2
InChIKeyYYXDTEFYGZYNHV-UHFFFAOYSA-N
XLogP0.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylsulfonylbenzotriazole?
The IUPAC name of 1-pyrrolidin-1-ylsulfonylbenzotriazole (CID 3850426) is 1-pyrrolidin-1-ylsulfonylbenzotriazole.
What is the SMILES notation for 1-pyrrolidin-1-ylsulfonylbenzotriazole?
The canonical SMILES for 1-pyrrolidin-1-ylsulfonylbenzotriazole is O=S(=O)(N1CCCC1)n1nnc2ccccc21.
What is the InChIKey of 1-pyrrolidin-1-ylsulfonylbenzotriazole?
The InChIKey is YYXDTEFYGZYNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-17(16,13-7-3-4-8-13)14-10-6-2-1-5-9(10)11-12-14/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 1-pyrrolidin-1-ylsulfonylbenzotriazole?
1-pyrrolidin-1-ylsulfonylbenzotriazole has a molecular weight of 252.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylsulfonylbenzotriazole is sourced from PubChem (CID 3850426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).