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

C10H11N5O4S — CID 113366508

IUPAC4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnc(S(N)(=O)=O)n1C
InChIInChI=1S/C10H11N5O4S/c1-6-3-4-7(15(16)17)5-8(6)9-12-13-10(14(9)2)20(11,18)19/h3-5H,1-2H3,(H2,11,18,19)
InChIKeyROANDPREYNVFQR-UHFFFAOYSA-N
MW297.30 g/mol
LogP0.35
Rot. Bonds3

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

4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 113366508) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
PubChem CID113366508
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnc(S(N)(=O)=O)n1C
InChIInChI=1S/C10H11N5O4S/c1-6-3-4-7(15(16)17)5-8(6)9-12-13-10(14(9)2)20(11,18)19/h3-5H,1-2H3,(H2,11,18,19)
InChIKeyROANDPREYNVFQR-UHFFFAOYSA-N
XLogP0.35
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453851
2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
CID 62100019
5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597091
2-methyl-5-nitroaniline sulfate
CID 20841862
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301091
N,4-diethyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945438
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
5-(2-bromo-5-nitrophenyl)-1-methyltetrazole
CID 59442704
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide (CID 113366508) is 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide is Cc1ccc([N+](=O)[O-])cc1-c1nnc(S(N)(=O)=O)n1C.
What is the InChIKey of 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is ROANDPREYNVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c1-6-3-4-7(15(16)17)5-8(6)9-12-13-10(14(9)2)20(11,18)19/h3-5H,1-2H3,(H2,11,18,19).
What are the key properties of 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide?
4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 297.30 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 113366508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).