3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide

C9H9N5O4S — CID 113366463

IUPAC3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
SMILESCc1ccc(-c2n[nH]c(S(N)(=O)=O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4S/c1-5-2-3-6(4-7(5)14(15)16)8-11-9(13-12-8)19(10,17)18/h2-4H,1H3,(H2,10,17,18)(H,11,12,13)
InChIKeyVJZPRTUFRBUVCP-UHFFFAOYSA-N
MW283.27 g/mol
LogP0.34
Rot. Bonds3

About 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide

3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide (PubChem CID 113366463) has the molecular formula C9H9N5O4S and a molecular weight of 283.27 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
PubChem CID113366463
Molecular FormulaC9H9N5O4S
Molecular Weight283.27 g/mol
Exact Mass283.04
IUPAC Name3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
SMILESCc1ccc(-c2n[nH]c(S(N)(=O)=O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4S/c1-5-2-3-6(4-7(5)14(15)16)8-11-9(13-12-8)19(10,17)18/h2-4H,1H3,(H2,10,17,18)(H,11,12,13)
InChIKeyVJZPRTUFRBUVCP-UHFFFAOYSA-N
XLogP0.34
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.34
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 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide 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

4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
2-(4-methyl-3-nitrophenyl)-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 20646277
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
CID 141430346
4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541762

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide (CID 113366463) is 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide is Cc1ccc(-c2n[nH]c(S(N)(=O)=O)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide?
The InChIKey is VJZPRTUFRBUVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S/c1-5-2-3-6(4-7(5)14(15)16)8-11-9(13-12-8)19(10,17)18/h2-4H,1H3,(H2,10,17,18)(H,11,12,13).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide?
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide has a molecular weight of 283.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide is sourced from PubChem (CID 113366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).