1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene

C11H14N4O2 — CID 67972420

IUPAC1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.O=[N+]([O-])n1cncn1
InChIInChI=1S/C9H12.C2H2N4O2/c1-7-4-8(2)6-9(3)5-7;7-6(8)5-2-3-1-4-5/h4-6H,1-3H3;1-2H
InChIKeyLOIQXROKIMBQIF-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.93
Rot. Bonds1

About 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene

1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene (PubChem CID 67972420) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene
PubChem CID67972420
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.O=[N+]([O-])n1cncn1
InChIInChI=1S/C9H12.C2H2N4O2/c1-7-4-8(2)6-9(3)5-7;7-6(8)5-2-3-1-4-5/h4-6H,1-3H3;1-2H
InChIKeyLOIQXROKIMBQIF-UHFFFAOYSA-N
XLogP1.93
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene?
The IUPAC name of 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene (CID 67972420) is 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene.
What is the SMILES notation for 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene?
The canonical SMILES for 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene is Cc1cc(C)cc(C)c1.O=[N+]([O-])n1cncn1.
What is the InChIKey of 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene?
The InChIKey is LOIQXROKIMBQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C2H2N4O2/c1-7-4-8(2)6-9(3)5-7;7-6(8)5-2-3-1-4-5/h4-6H,1-3H3;1-2H.
What are the key properties of 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene?
1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene has a molecular weight of 234.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1,2,4-triazole;1,3,5-trimethylbenzene is sourced from PubChem (CID 67972420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).