guanidine;5-nitro-1,2,4-triazol-3-one

C3H5N7O3 — CID 67856108

IUPACguanidine;5-nitro-1,2,4-triazol-3-one
SMILESO=C1N=NC([N+](=O)[O-])=N1.[H]N=C(N)N
InChIInChI=1S/C2N4O3.CH5N3/c7-2-3-1(4-5-2)6(8)9;2-1(3)4/h;(H5,2,3,4)
InChIKeyJZQNVCWIJUKFDG-UHFFFAOYSA-N
MW187.12 g/mol
LogP-0.96
Rot. Bonds

About guanidine;5-nitro-1,2,4-triazol-3-one

guanidine;5-nitro-1,2,4-triazol-3-one (PubChem CID 67856108) has the molecular formula C3H5N7O3 and a molecular weight of 187.12 g/mol. Its IUPAC name is guanidine;5-nitro-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameguanidine;5-nitro-1,2,4-triazol-3-one
PubChem CID67856108
Molecular FormulaC3H5N7O3
Molecular Weight187.12 g/mol
Exact Mass187.05
IUPAC Nameguanidine;5-nitro-1,2,4-triazol-3-one
SMILESO=C1N=NC([N+](=O)[O-])=N1.[H]N=C(N)N
InChIInChI=1S/C2N4O3.CH5N3/c7-2-3-1(4-5-2)6(8)9;2-1(3)4/h;(H5,2,3,4)
InChIKeyJZQNVCWIJUKFDG-UHFFFAOYSA-N
XLogP-0.96
TPSA173.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 guanidine;5-nitro-1,2,4-triazol-3-one?
The IUPAC name of guanidine;5-nitro-1,2,4-triazol-3-one (CID 67856108) is guanidine;5-nitro-1,2,4-triazol-3-one.
What is the SMILES notation for guanidine;5-nitro-1,2,4-triazol-3-one?
The canonical SMILES for guanidine;5-nitro-1,2,4-triazol-3-one is O=C1N=NC([N+](=O)[O-])=N1.[H]N=C(N)N.
What is the InChIKey of guanidine;5-nitro-1,2,4-triazol-3-one?
The InChIKey is JZQNVCWIJUKFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N4O3.CH5N3/c7-2-3-1(4-5-2)6(8)9;2-1(3)4/h;(H5,2,3,4).
What are the key properties of guanidine;5-nitro-1,2,4-triazol-3-one?
guanidine;5-nitro-1,2,4-triazol-3-one has a molecular weight of 187.12 g/mol, XLogP of -0.96, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;5-nitro-1,2,4-triazol-3-one is sourced from PubChem (CID 67856108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).