1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one

C10H10N8O6 — CID 3335365

IUPAC1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1CC(C)=O
InChIInChI=1S/C10H10N8O6/c1-5(19)3-15-7(11-9(13-15)17(21)22)8-12-10(18(23)24)14-16(8)4-6(2)20/h3-4H2,1-2H3
InChIKeyDKFQXWPTSSQGGN-UHFFFAOYSA-N
MW338.24 g/mol
LogP-0.47
Rot. Bonds7

About 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one

1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one (PubChem CID 3335365) has the molecular formula C10H10N8O6 and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
PubChem CID3335365
Molecular FormulaC10H10N8O6
Molecular Weight338.24 g/mol
Exact Mass338.07
IUPAC Name1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1CC(C)=O
InChIInChI=1S/C10H10N8O6/c1-5(19)3-15-7(11-9(13-15)17(21)22)8-12-10(18(23)24)14-16(8)4-6(2)20/h3-4H2,1-2H3
InChIKeyDKFQXWPTSSQGGN-UHFFFAOYSA-N
XLogP-0.47
TPSA181.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
CID 10546087
5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
CID 135417372
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665738
1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
CID 178075036
1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
CID 25270634
1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
The IUPAC name of 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) is 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one is CC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1CC(C)=O.
What is the InChIKey of 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
The InChIKey is DKFQXWPTSSQGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N8O6/c1-5(19)3-15-7(11-9(13-15)17(21)22)8-12-10(18(23)24)14-16(8)4-6(2)20/h3-4H2,1-2H3.
What are the key properties of 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one has a molecular weight of 338.24 g/mol, XLogP of -0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one is sourced from PubChem (CID 3335365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).