3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C16H20N4O2S — CID 136555799

IUPAC3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1
InChIInChI=1S/C16H20N4O2S/c21-23(22,19-9-3-4-10-19)14-7-5-6-13(12-14)16-18-17-15-8-1-2-11-20(15)16/h5-7,12H,1-4,8-11H2
InChIKeyHONOFKKGVGSKOS-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.07
Rot. Bonds3

About 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 136555799) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID136555799
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1
InChIInChI=1S/C16H20N4O2S/c21-23(22,19-9-3-4-10-19)14-7-5-6-13(12-14)16-18-17-15-8-1-2-11-20(15)16/h5-7,12H,1-4,8-11H2
InChIKeyHONOFKKGVGSKOS-UHFFFAOYSA-N
XLogP2.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 136555799) is 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HONOFKKGVGSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-23(22,19-9-3-4-10-19)14-7-5-6-13(12-14)16-18-17-15-8-1-2-11-20(15)16/h5-7,12H,1-4,8-11H2.
What are the key properties of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 332.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 136555799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).