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'}

Analyze 3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfonyl-2-nitropyridine
CID 19034864
2-benzylsulfonyl-5-nitro-1,3-benzothiazole
CID 71464742
5-methyl-3-[(2-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
CID 99801676
3-benzylsulfonyl-2H-indazole
CID 67466166
4-benzylsulfonyl-5-ethyl-1H-pyrazol-3-amine
CID 142636787
3-benzylsulfonyl-5-nitroaniline
CID 25219480
[nitro(phenyl)methyl]sulfonylmethylbenzene
CID 561365
5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole
CID 99843314
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
5-benzylsulfonyl-2,4,6-trifluoropyrimidine
CID 22158541
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 20961627

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).