3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole

C4H4N6O6 — CID 12649238

IUPAC3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
SMILESO=[N+]([O-])CCn1nc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C4H4N6O6/c11-8(12)2-1-7-4(10(15)16)5-3(6-7)9(13)14/h1-2H2
InChIKeyIHVHALWJDARBAC-UHFFFAOYSA-N
MW232.11 g/mol
LogP-0.63
Rot. Bonds5

About 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole

3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole (PubChem CID 12649238) has the molecular formula C4H4N6O6 and a molecular weight of 232.11 g/mol. Its IUPAC name is 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
PubChem CID12649238
Molecular FormulaC4H4N6O6
Molecular Weight232.11 g/mol
Exact Mass232.02
IUPAC Name3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
SMILESO=[N+]([O-])CCn1nc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C4H4N6O6/c11-8(12)2-1-7-4(10(15)16)5-3(6-7)9(13)14/h1-2H2
InChIKeyIHVHALWJDARBAC-UHFFFAOYSA-N
XLogP-0.63
TPSA160.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
CID 131735307
1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
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
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
CID 103099316
2-benzyl-5-nitro-1,2,4-triazol-3-amine
CID 563426
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
CID 103098791
1-(3,5-dinitro-1,2,4-triazol-1-yl)prop-2-en-1-one
CID 71389709
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393
trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol
CID 7206708
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
CID 103098804
5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 103098775

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole?
The IUPAC name of 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole (CID 12649238) is 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole is O=[N+]([O-])CCn1nc([N+](=O)[O-])nc1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole?
The InChIKey is IHVHALWJDARBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6O6/c11-8(12)2-1-7-4(10(15)16)5-3(6-7)9(13)14/h1-2H2.
What are the key properties of 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole?
3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole has a molecular weight of 232.11 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole is sourced from PubChem (CID 12649238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).