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

C17H18N4O2S — CID 154766659

IUPAC3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(Cc1nnc2n1CCCCC2)c1nccc2ccccc12
InChIInChI=1S/C17H18N4O2S/c22-24(23,17-14-7-4-3-6-13(14)9-10-18-17)12-16-20-19-15-8-2-1-5-11-21(15)16/h3-4,6-7,9-10H,1-2,5,8,11-12H2
InChIKeyJMUHDQSGCIZECW-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.53
Rot. Bonds3

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

3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 154766659) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID154766659
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(Cc1nnc2n1CCCCC2)c1nccc2ccccc12
InChIInChI=1S/C17H18N4O2S/c22-24(23,17-14-7-4-3-6-13(14)9-10-18-17)12-16-20-19-15-8-2-1-5-11-21(15)16/h3-4,6-7,9-10H,1-2,5,8,11-12H2
InChIKeyJMUHDQSGCIZECW-UHFFFAOYSA-N
XLogP2.53
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 154766659) is 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(Cc1nnc2n1CCCCC2)c1nccc2ccccc12.
What is the InChIKey of 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JMUHDQSGCIZECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-24(23,17-14-7-4-3-6-13(14)9-10-18-17)12-16-20-19-15-8-2-1-5-11-21(15)16/h3-4,6-7,9-10H,1-2,5,8,11-12H2.
What are the key properties of 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 342.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 154766659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).