1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole

C18H19N7O2S — CID 43035720

IUPAC1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
SMILESO=S(=O)(CCn1nnc2ccccc21)N1CCCC1c1nnc2ccccn12
InChIInChI=1S/C18H19N7O2S/c26-28(27,13-12-24-15-7-2-1-6-14(15)19-22-24)25-11-5-8-16(25)18-21-20-17-9-3-4-10-23(17)18/h1-4,6-7,9-10,16H,5,8,11-13H2
InChIKeyICWUUTRJHUQXTD-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole

1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole (PubChem CID 43035720) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
PubChem CID43035720
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
SMILESO=S(=O)(CCn1nnc2ccccc21)N1CCCC1c1nnc2ccccn12
InChIInChI=1S/C18H19N7O2S/c26-28(27,13-12-24-15-7-2-1-6-14(15)19-22-24)25-11-5-8-16(25)18-21-20-17-9-3-4-10-23(17)18/h1-4,6-7,9-10,16H,5,8,11-13H2
InChIKeyICWUUTRJHUQXTD-UHFFFAOYSA-N
XLogP1.64
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
The IUPAC name of 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole (CID 43035720) is 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole.
What is the SMILES notation for 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
The canonical SMILES for 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole is O=S(=O)(CCn1nnc2ccccc21)N1CCCC1c1nnc2ccccn12.
What is the InChIKey of 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
The InChIKey is ICWUUTRJHUQXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c26-28(27,13-12-24-15-7-2-1-6-14(15)19-22-24)25-11-5-8-16(25)18-21-20-17-9-3-4-10-23(17)18/h1-4,6-7,9-10,16H,5,8,11-13H2.
What are the key properties of 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole has a molecular weight of 397.46 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole is sourced from PubChem (CID 43035720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).