ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene

C4H7N3O — CID 19765222

IUPACethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene
SMILESCCO.c1c2nnn1-2
InChIInChI=1S/C2HN3.C2H6O/c1-2-3-4-5(1)2;1-2-3/h1H;3H,2H2,1H3
InChIKeyNKUYQHANYBLOFP-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.42
Rot. Bonds

About ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene

ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene (PubChem CID 19765222) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene.

Molecular Properties

Compound Nameethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene
PubChem CID19765222
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Nameethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene
SMILESCCO.c1c2nnn1-2
InChIInChI=1S/C2HN3.C2H6O/c1-2-3-4-5(1)2;1-2-3/h1H;3H,2H2,1H3
InChIKeyNKUYQHANYBLOFP-UHFFFAOYSA-N
XLogP-0.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene?
The IUPAC name of ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene (CID 19765222) is ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene.
What is the SMILES notation for ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene?
The canonical SMILES for ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene is CCO.c1c2nnn1-2.
What is the InChIKey of ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene?
The InChIKey is NKUYQHANYBLOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN3.C2H6O/c1-2-3-4-5(1)2;1-2-3/h1H;3H,2H2,1H3.
What are the key properties of ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene?
ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene has a molecular weight of 113.12 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1,2,3-triazabicyclo[2.1.0]penta-2,4-diene is sourced from PubChem (CID 19765222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).