5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole

C8H6N4O4S — CID 10587016

IUPAC5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C8H6N4O4S/c13-12(14)6-1-3-7(4-2-6)17(15,16)8-9-5-10-11-8/h1-5H,(H,9,10,11)
InChIKeyDEEAWZTYYQRJRR-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.55
Rot. Bonds3

About 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole

5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole (PubChem CID 10587016) has the molecular formula C8H6N4O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole
PubChem CID10587016
Molecular FormulaC8H6N4O4S
Molecular Weight254.23 g/mol
Exact Mass254.01
IUPAC Name5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C8H6N4O4S/c13-12(14)6-1-3-7(4-2-6)17(15,16)8-9-5-10-11-8/h1-5H,(H,9,10,11)
InChIKeyDEEAWZTYYQRJRR-UHFFFAOYSA-N
XLogP0.55
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.55
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 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole (CID 10587016) is 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(S(=O)(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole?
The InChIKey is DEEAWZTYYQRJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S/c13-12(14)6-1-3-7(4-2-6)17(15,16)8-9-5-10-11-8/h1-5H,(H,9,10,11).
What are the key properties of 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole?
5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole has a molecular weight of 254.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)sulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 10587016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).