[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate

C13H17N5O4S — CID 123429244

IUPAC[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate
SMILESO=C(O)ON1CCN(CCS(=O)c2ccc3n[nH]nc3c2)CC1
InChIInChI=1S/C13H17N5O4S/c19-13(20)22-18-5-3-17(4-6-18)7-8-23(21)10-1-2-11-12(9-10)15-16-14-11/h1-2,9H,3-8H2,(H,19,20)(H,14,15,16)
InChIKeyUHSFKITVKLRSLR-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.29
Rot. Bonds5

About [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate

[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate (PubChem CID 123429244) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate
PubChem CID123429244
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate
SMILESO=C(O)ON1CCN(CCS(=O)c2ccc3n[nH]nc3c2)CC1
InChIInChI=1S/C13H17N5O4S/c19-13(20)22-18-5-3-17(4-6-18)7-8-23(21)10-1-2-11-12(9-10)15-16-14-11/h1-2,9H,3-8H2,(H,19,20)(H,14,15,16)
InChIKeyUHSFKITVKLRSLR-UHFFFAOYSA-N
XLogP0.29
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate?
The IUPAC name of [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate (CID 123429244) is [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate.
What is the SMILES notation for [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate?
The canonical SMILES for [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate is O=C(O)ON1CCN(CCS(=O)c2ccc3n[nH]nc3c2)CC1.
What is the InChIKey of [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate?
The InChIKey is UHSFKITVKLRSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c19-13(20)22-18-5-3-17(4-6-18)7-8-23(21)10-1-2-11-12(9-10)15-16-14-11/h1-2,9H,3-8H2,(H,19,20)(H,14,15,16).
What are the key properties of [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate?
[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate has a molecular weight of 339.38 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate is sourced from PubChem (CID 123429244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).