2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one

C3H4N4O4 — CID 135778871

IUPAC2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c([N+](=O)[O-])nn1CO
InChIInChI=1S/C3H4N4O4/c8-1-6-3(9)4-2(5-6)7(10)11/h8H,1H2,(H,4,5,9)
InChIKeyPVFCSYABWXEYPR-UHFFFAOYSA-N
MW160.09 g/mol
LogP-1.57
Rot. Bonds2

About 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one

2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one (PubChem CID 135778871) has the molecular formula C3H4N4O4 and a molecular weight of 160.09 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one
PubChem CID135778871
Molecular FormulaC3H4N4O4
Molecular Weight160.09 g/mol
Exact Mass160.02
IUPAC Name2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c([N+](=O)[O-])nn1CO
InChIInChI=1S/C3H4N4O4/c8-1-6-3(9)4-2(5-6)7(10)11/h8H,1H2,(H,4,5,9)
InChIKeyPVFCSYABWXEYPR-UHFFFAOYSA-N
XLogP-1.57
TPSA114.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.09
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
CID 135417372
2-(hydroxymethyl)-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
CID 144868053
2-(3,5-dibromo-4-nitropyrazol-1-yl)ethanol
CID 13007236
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
CID 135578047
2-(2-nitro-1H-imidazol-5-yl)ethanol
CID 54077026
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135523803
2-nitro-1H-imidazole-4,5-dicarbonitrile
CID 71623821
6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 10646611
nitric acid;1,3,5-triazinane-2,4,6-trione
CID 174998101
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
2,5-dimethyl-4H-1,2,4-triazol-3-one
CID 135541258

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one (CID 135778871) is 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one is O=c1[nH]c([N+](=O)[O-])nn1CO.
What is the InChIKey of 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one?
The InChIKey is PVFCSYABWXEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O4/c8-1-6-3(9)4-2(5-6)7(10)11/h8H,1H2,(H,4,5,9).
What are the key properties of 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one?
2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one has a molecular weight of 160.09 g/mol, XLogP of -1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135778871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).