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

C14H25N5O2S — CID 136578733

IUPAC3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCS(=O)(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C14H25N5O2S/c1-2-22(20,21)18-10-8-17(9-11-18)12-14-16-15-13-6-4-3-5-7-19(13)14/h2-12H2,1H3
InChIKeyUZIOFVFSZMUIGV-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.47
Rot. Bonds4

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

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 136578733) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID136578733
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCS(=O)(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C14H25N5O2S/c1-2-22(20,21)18-10-8-17(9-11-18)12-14-16-15-13-6-4-3-5-7-19(13)14/h2-12H2,1H3
InChIKeyUZIOFVFSZMUIGV-UHFFFAOYSA-N
XLogP0.47
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 136578733) is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCS(=O)(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is UZIOFVFSZMUIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-2-22(20,21)18-10-8-17(9-11-18)12-14-16-15-13-6-4-3-5-7-19(13)14/h2-12H2,1H3.
What are the key properties of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 327.45 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 136578733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).