5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole

C9H8N4O4S — CID 1422361

IUPAC5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C9H8N4O4S/c14-13(15)8-3-1-7(2-4-8)5-18(16,17)9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyJWQCDIQVGAMYKJ-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.69
Rot. Bonds4

About 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 1422361) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID1422361
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C9H8N4O4S/c14-13(15)8-3-1-7(2-4-8)5-18(16,17)9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyJWQCDIQVGAMYKJ-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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Related Compounds

4-Methyl-3-((2-nitrobenzyl)thio)-4H-1,2,4-triazole
CID 676728
3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1954860
5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 732054
3-[(4-Nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 616816
3-(2-Fluoro-6-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273661
3-(3-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273656
3-(2-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273657
3-(3,5-Dinitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273659
3-(2,4-Dinitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273660
3-{[(4-Nitrophenyl)methyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-B][1,2,4]triazole
CID 776828
Cambridge id 6905793
CID 2292623
3-[(4-nitrophenyl)sulfonyl]-4H-1,2,4-triazole
CID 10587016

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 1422361) is 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(CS(=O)(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is JWQCDIQVGAMYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c14-13(15)8-3-1-7(2-4-8)5-18(16,17)9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12).
What are the key properties of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(4-nitrophenyl)methylsulfonyl]-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 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 1422361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).