1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole

C9H8N4O4S — CID 23116793

IUPAC1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole
SMILESCc1ccccc1S(=O)(=O)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H8N4O4S/c1-7-4-2-3-5-8(7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3
InChIKeyHTLCBXKLSQOBPC-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.73
Rot. Bonds3

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

1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole (PubChem CID 23116793) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole
PubChem CID23116793
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole
SMILESCc1ccccc1S(=O)(=O)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H8N4O4S/c1-7-4-2-3-5-8(7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3
InChIKeyHTLCBXKLSQOBPC-UHFFFAOYSA-N
XLogP0.73
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.73
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 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole (CID 23116793) is 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole is Cc1ccccc1S(=O)(=O)n1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole?
The InChIKey is HTLCBXKLSQOBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c1-7-4-2-3-5-8(7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3.
What are the key properties of 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole?
1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole has a molecular weight of 268.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 23116793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).