1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide

C9H9N5O4S — CID 62946479

IUPAC1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H9N5O4S/c15-14(16)8-4-2-1-3-7(8)5-19(17,18)13-9-10-6-11-12-9/h1-4,6H,5H2,(H2,10,11,12,13)
InChIKeyUMGULMBTKQULJI-UHFFFAOYSA-N
MW283.27 g/mol
LogP0.65
Rot. Bonds5

About 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide

1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide (PubChem CID 62946479) has the molecular formula C9H9N5O4S and a molecular weight of 283.27 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
PubChem CID62946479
Molecular FormulaC9H9N5O4S
Molecular Weight283.27 g/mol
Exact Mass283.04
IUPAC Name1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H9N5O4S/c15-14(16)8-4-2-1-3-7(8)5-19(17,18)13-9-10-6-11-12-9/h1-4,6H,5H2,(H2,10,11,12,13)
InChIKeyUMGULMBTKQULJI-UHFFFAOYSA-N
XLogP0.65
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
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 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide 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

N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 79529527
N-(4-chloro-2-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75456857
5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 23317335
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567421
N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide
CID 3447803
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-(4-methyl-3-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75449066
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
N-[(3,4-dichlorophenyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 25047208
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide?
The IUPAC name of 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide (CID 62946479) is 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ncn[nH]1.
What is the InChIKey of 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide?
The InChIKey is UMGULMBTKQULJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S/c15-14(16)8-4-2-1-3-7(8)5-19(17,18)13-9-10-6-11-12-9/h1-4,6H,5H2,(H2,10,11,12,13).
What are the key properties of 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide?
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide has a molecular weight of 283.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide is sourced from PubChem (CID 62946479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).