1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole

C11H12N4O4S — CID 18790429

IUPAC1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole
SMILESCc1cc(C)c(S(=O)(=O)c2cnnn2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-4-8(2)11(9(3)5-7)20(18,19)10-6-12-13-14(10)15(16)17/h4-6H,1-3H3
InChIKeyFJAQALABWRFFGE-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.08
Rot. Bonds3

About 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole

1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole (PubChem CID 18790429) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole
PubChem CID18790429
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole
SMILESCc1cc(C)c(S(=O)(=O)c2cnnn2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-4-8(2)11(9(3)5-7)20(18,19)10-6-12-13-14(10)15(16)17/h4-6H,1-3H3
InChIKeyFJAQALABWRFFGE-UHFFFAOYSA-N
XLogP1.08
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5-(2,4,6-trimethylphenyl)sulfonyltriazole?
The IUPAC name of 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole (CID 18790429) is 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole.
What is the SMILES notation for 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole?
The canonical SMILES for 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole is Cc1cc(C)c(S(=O)(=O)c2cnnn2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole?
The InChIKey is FJAQALABWRFFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-4-8(2)11(9(3)5-7)20(18,19)10-6-12-13-14(10)15(16)17/h4-6H,1-3H3.
What are the key properties of 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole?
1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole has a molecular weight of 296.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-5-(2,4,6-trimethylphenyl)sulfonyltriazole is sourced from PubChem (CID 18790429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).