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

C5H6N4O4 — CID 135417372

IUPAC5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C5H6N4O4/c1-3(10)2-8-5(11)6-4(7-8)9(12)13/h2H2,1H3,(H,6,7,11)
InChIKeyXVPHMZRAJUYGSN-UHFFFAOYSA-N
MW186.13 g/mol
LogP-0.93
Rot. Bonds3

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

5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one (PubChem CID 135417372) has the molecular formula C5H6N4O4 and a molecular weight of 186.13 g/mol. Its IUPAC name is 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
PubChem CID135417372
Molecular FormulaC5H6N4O4
Molecular Weight186.13 g/mol
Exact Mass186.04
IUPAC Name5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C5H6N4O4/c1-3(10)2-8-5(11)6-4(7-8)9(12)13/h2H2,1H3,(H,6,7,11)
InChIKeyXVPHMZRAJUYGSN-UHFFFAOYSA-N
XLogP-0.93
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
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

2-(hydroxymethyl)-5-nitro-4H-1,2,4-triazol-3-one
CID 135778871
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
CID 10546087
3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665738
4-(2-oxopropyl)-1H-tetrazol-5-one
CID 135718475
1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
CID 178075036
[(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
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
CID 25270634
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
5-methoxy-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
CID 19350724
5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
CID 63800475

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one (CID 135417372) is 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one is CC(=O)Cn1nc([N+](=O)[O-])[nH]c1=O.
What is the InChIKey of 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one?
The InChIKey is XVPHMZRAJUYGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O4/c1-3(10)2-8-5(11)6-4(7-8)9(12)13/h2H2,1H3,(H,6,7,11).
What are the key properties of 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one?
5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one has a molecular weight of 186.13 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135417372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).