3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H22N4O2S — CID 4245729

IUPAC3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCCC1
InChIInChI=1S/C17H22N4O2S/c22-24(23,20-10-4-5-11-20)15-8-6-7-14(13-15)17-19-18-16-9-2-1-3-12-21(16)17/h6-8,13H,1-5,9-12H2
InChIKeyLNUWFUJFMZCNET-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.46
Rot. Bonds3

About 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 4245729) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID4245729
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCCC1
InChIInChI=1S/C17H22N4O2S/c22-24(23,20-10-4-5-11-20)15-8-6-7-14(13-15)17-19-18-16-9-2-1-3-12-21(16)17/h6-8,13H,1-5,9-12H2
InChIKeyLNUWFUJFMZCNET-UHFFFAOYSA-N
XLogP2.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.46
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)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 4245729) is 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCCC1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is LNUWFUJFMZCNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-24(23,20-10-4-5-11-20)15-8-6-7-14(13-15)17-19-18-16-9-2-1-3-12-21(16)17/h6-8,13H,1-5,9-12H2.
What are the key properties of 3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-pyrrolidin-1-ylsulfonylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 346.46 g/mol, XLogP of 2.46, 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)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 4245729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).