imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium

C8H12N6O2 — CID 4141479

IUPACimino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium
SMILES[H]/N=[N+](\[O-])c1ncn(CC(=O)N2CCCC2)n1
InChIInChI=1S/C8H12N6O2/c9-14(16)8-10-6-13(11-8)5-7(15)12-3-1-2-4-12/h6,9H,1-5H2/b14-9-
InChIKeyOBRFRFNCXBYPOR-ZROIWOOFSA-N
MW224.22 g/mol
LogP0.07
Rot. Bonds3

About imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium

imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium (PubChem CID 4141479) has the molecular formula C8H12N6O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium.

Molecular Properties

Compound Nameimino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium
PubChem CID4141479
Molecular FormulaC8H12N6O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameimino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium
SMILES[H]/N=[N+](\[O-])c1ncn(CC(=O)N2CCCC2)n1
InChIInChI=1S/C8H12N6O2/c9-14(16)8-10-6-13(11-8)5-7(15)12-3-1-2-4-12/h6,9H,1-5H2/b14-9-
InChIKeyOBRFRFNCXBYPOR-ZROIWOOFSA-N
XLogP0.07
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium?
The IUPAC name of imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium (CID 4141479) is imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium.
What is the SMILES notation for imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium?
The canonical SMILES for imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium is [H]/N=[N+](\[O-])c1ncn(CC(=O)N2CCCC2)n1.
What is the InChIKey of imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium?
The InChIKey is OBRFRFNCXBYPOR-ZROIWOOFSA-N. The full InChI is InChI=1S/C8H12N6O2/c9-14(16)8-10-6-13(11-8)5-7(15)12-3-1-2-4-12/h6,9H,1-5H2/b14-9-.
What are the key properties of imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium?
imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium has a molecular weight of 224.22 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium is sourced from PubChem (CID 4141479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).