guanidine;5-nitro-1H-1,2,4-triazole

C3H7N7O2 — CID 86040863

IUPACguanidine;5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn[nH]1.[H]N=C(N)N
InChIInChI=1S/C2H2N4O2.CH5N3/c7-6(8)2-3-1-4-5-2;2-1(3)4/h1H,(H,3,4,5);(H5,2,3,4)
InChIKeyZOLCQASBYNWEPQ-UHFFFAOYSA-N
MW173.14 g/mol
LogP-1.45
Rot. Bonds1

About guanidine;5-nitro-1H-1,2,4-triazole

guanidine;5-nitro-1H-1,2,4-triazole (PubChem CID 86040863) has the molecular formula C3H7N7O2 and a molecular weight of 173.14 g/mol. Its IUPAC name is guanidine;5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Nameguanidine;5-nitro-1H-1,2,4-triazole
PubChem CID86040863
Molecular FormulaC3H7N7O2
Molecular Weight173.14 g/mol
Exact Mass173.07
IUPAC Nameguanidine;5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn[nH]1.[H]N=C(N)N
InChIInChI=1S/C2H2N4O2.CH5N3/c7-6(8)2-3-1-4-5-2;2-1(3)4/h1H,(H,3,4,5);(H5,2,3,4)
InChIKeyZOLCQASBYNWEPQ-UHFFFAOYSA-N
XLogP-1.45
TPSA160.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
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-1H-1,2,4-triazole?
The IUPAC name of guanidine;5-nitro-1H-1,2,4-triazole (CID 86040863) is guanidine;5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for guanidine;5-nitro-1H-1,2,4-triazole?
The canonical SMILES for guanidine;5-nitro-1H-1,2,4-triazole is O=[N+]([O-])c1ncn[nH]1.[H]N=C(N)N.
What is the InChIKey of guanidine;5-nitro-1H-1,2,4-triazole?
The InChIKey is ZOLCQASBYNWEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O2.CH5N3/c7-6(8)2-3-1-4-5-2;2-1(3)4/h1H,(H,3,4,5);(H5,2,3,4).
What are the key properties of guanidine;5-nitro-1H-1,2,4-triazole?
guanidine;5-nitro-1H-1,2,4-triazole has a molecular weight of 173.14 g/mol, XLogP of -1.45, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 86040863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).