2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine

C5H5N11O6 — CID 126728599

IUPAC2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine
SMILESNC(N)=NOn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1O
InChIInChI=1S/C5H5N11O6/c6-3(7)12-22-14-2(9-5(11-14)16(20)21)1-8-4(15(18)19)10-13(1)17/h17H,(H4,6,7,12)
InChIKeyYCSVHFHSQBSMQI-UHFFFAOYSA-N
MW315.17 g/mol
LogP-2.79
Rot. Bonds5

About 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine

2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine (PubChem CID 126728599) has the molecular formula C5H5N11O6 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine.

Molecular Properties

Compound Name2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine
PubChem CID126728599
Molecular FormulaC5H5N11O6
Molecular Weight315.17 g/mol
Exact Mass315.04
IUPAC Name2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine
SMILESNC(N)=NOn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1O
InChIInChI=1S/C5H5N11O6/c6-3(7)12-22-14-2(9-5(11-14)16(20)21)1-8-4(15(18)19)10-13(1)17/h17H,(H4,6,7,12)
InChIKeyYCSVHFHSQBSMQI-UHFFFAOYSA-N
XLogP-2.79
TPSA241.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.17
LogP ≤ 5-2.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine?
The IUPAC name of 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine (CID 126728599) is 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine.
What is the SMILES notation for 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine?
The canonical SMILES for 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine is NC(N)=NOn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1O.
What is the InChIKey of 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine?
The InChIKey is YCSVHFHSQBSMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N11O6/c6-3(7)12-22-14-2(9-5(11-14)16(20)21)1-8-4(15(18)19)10-13(1)17/h17H,(H4,6,7,12).
What are the key properties of 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine?
2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine has a molecular weight of 315.17 g/mol, XLogP of -2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine is sourced from PubChem (CID 126728599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).