3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole

C9H8N4O4S — CID 137172466

IUPAC3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(S(=O)(=O)Cc2ccccc2)n[nH]1
InChIInChI=1S/C9H8N4O4S/c14-13(15)8-10-9(12-11-8)18(16,17)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
InChIKeyXZHAOGLJXOPHSY-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.69
Rot. Bonds4

About 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole

3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole (PubChem CID 137172466) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole
PubChem CID137172466
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(S(=O)(=O)Cc2ccccc2)n[nH]1
InChIInChI=1S/C9H8N4O4S/c14-13(15)8-10-9(12-11-8)18(16,17)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
InChIKeyXZHAOGLJXOPHSY-UHFFFAOYSA-N
XLogP0.69
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzylsulfonyl-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole (CID 137172466) is 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole is O=[N+]([O-])c1nc(S(=O)(=O)Cc2ccccc2)n[nH]1.
What is the InChIKey of 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole?
The InChIKey is XZHAOGLJXOPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c14-13(15)8-10-9(12-11-8)18(16,17)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12).
What are the key properties of 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole?
3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole has a molecular weight of 268.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 137172466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).