3-nitro-3,4-dihydro-1,2,4-triazol-5-one

C2H2N4O3 — CID 55285148

IUPAC3-nitro-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC([N+](=O)[O-])N1
InChIInChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h1H,(H,3,7)
InChIKeyRPTPNBANJWZYGR-UHFFFAOYSA-N
MW130.06 g/mol
LogP-0.28
Rot. Bonds1

About 3-nitro-3,4-dihydro-1,2,4-triazol-5-one

3-nitro-3,4-dihydro-1,2,4-triazol-5-one (PubChem CID 55285148) has the molecular formula C2H2N4O3 and a molecular weight of 130.06 g/mol. Its IUPAC name is 3-nitro-3,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-nitro-3,4-dihydro-1,2,4-triazol-5-one
PubChem CID55285148
Molecular FormulaC2H2N4O3
Molecular Weight130.06 g/mol
Exact Mass130.01
IUPAC Name3-nitro-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC([N+](=O)[O-])N1
InChIInChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h1H,(H,3,7)
InChIKeyRPTPNBANJWZYGR-UHFFFAOYSA-N
XLogP-0.28
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.06
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-3,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-nitro-3,4-dihydro-1,2,4-triazol-5-one (CID 55285148) is 3-nitro-3,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-nitro-3,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-nitro-3,4-dihydro-1,2,4-triazol-5-one is O=C1N=NC([N+](=O)[O-])N1.
What is the InChIKey of 3-nitro-3,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RPTPNBANJWZYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h1H,(H,3,7).
What are the key properties of 3-nitro-3,4-dihydro-1,2,4-triazol-5-one?
3-nitro-3,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 130.06 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 55285148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).