1-hydroxy-4-nitrotriazole

C2H2N4O3 — CID 14417376

IUPAC1-hydroxy-4-nitrotriazole
SMILESO=[N+]([O-])c1cn(O)nn1
InChIInChI=1S/C2H2N4O3/c7-5-1-2(3-4-5)6(8)9/h1,7H
InChIKeyKUGXQVQQLVZXMP-UHFFFAOYSA-N
MW130.06 g/mol
LogP-0.58
Rot. Bonds1

About 1-hydroxy-4-nitrotriazole

1-hydroxy-4-nitrotriazole (PubChem CID 14417376) has the molecular formula C2H2N4O3 and a molecular weight of 130.06 g/mol. Its IUPAC name is 1-hydroxy-4-nitrotriazole.

Molecular Properties

Compound Name1-hydroxy-4-nitrotriazole
PubChem CID14417376
Molecular FormulaC2H2N4O3
Molecular Weight130.06 g/mol
Exact Mass130.01
IUPAC Name1-hydroxy-4-nitrotriazole
SMILESO=[N+]([O-])c1cn(O)nn1
InChIInChI=1S/C2H2N4O3/c7-5-1-2(3-4-5)6(8)9/h1,7H
InChIKeyKUGXQVQQLVZXMP-UHFFFAOYSA-N
XLogP-0.58
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.06
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2H-1,2,3-triazole
CID 278150
2-ethenyl-4-nitro-2H-1,2,3-triazole
CID 23279534
2-Methyl-4-nitro-1,2,3-triazole-3-oxide
CID 5078292
2,4-Dinitro-1,2,3-triazole
CID 15751543
2-Iodomethyl-4-nitro-2h-1,2,3-triazole
CID 21590466
2-Methyl-4-nitro-2H-1,2,3-triazole
CID 13616166
4-Nitrotriazol-1-amine
CID 14952780
4-Nitrotriazol-2-amine
CID 14952781
3-Nitro-1,2,5-oxadiazole
CID 15211200
3,5-Dinitrotriazole
CID 20532053
Azidofurazan
CID 22447438
Nitrosotriazole
CID 54480142

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-nitrotriazole?
The IUPAC name of 1-hydroxy-4-nitrotriazole (CID 14417376) is 1-hydroxy-4-nitrotriazole.
What is the SMILES notation for 1-hydroxy-4-nitrotriazole?
The canonical SMILES for 1-hydroxy-4-nitrotriazole is O=[N+]([O-])c1cn(O)nn1.
What is the InChIKey of 1-hydroxy-4-nitrotriazole?
The InChIKey is KUGXQVQQLVZXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O3/c7-5-1-2(3-4-5)6(8)9/h1,7H.
What are the key properties of 1-hydroxy-4-nitrotriazole?
1-hydroxy-4-nitrotriazole has a molecular weight of 130.06 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-nitrotriazole is sourced from PubChem (CID 14417376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).