3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

C11H12N4O4S — CID 716901

IUPAC3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)(=O)n2cnc([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18,19)14-6-12-11(13-14)15(16)17/h4-6H,1-3H3
InChIKeySFYDWLYPIXHPML-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.35
Rot. Bonds3

About 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 716901) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
PubChem CID716901
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)(=O)n2cnc([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18,19)14-6-12-11(13-14)15(16)17/h4-6H,1-3H3
InChIKeySFYDWLYPIXHPML-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole (CID 716901) is 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole is Cc1cc(C)c(S(=O)(=O)n2cnc([N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is SFYDWLYPIXHPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18,19)14-6-12-11(13-14)15(16)17/h4-6H,1-3H3.
What are the key properties of 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole has a molecular weight of 296.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 716901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).