3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C12H17N5O2S — CID 63332490

IUPAC3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nncn2C)cc1N
InChIInChI=1S/C12H17N5O2S/c1-9-3-4-10(7-11(9)13)20(18,19)15-6-5-12-16-14-8-17(12)2/h3-4,7-8,15H,5-6,13H2,1-2H3
InChIKeyCOEDFTPBIDMDOJ-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.23
Rot. Bonds5

About 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 63332490) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID63332490
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nncn2C)cc1N
InChIInChI=1S/C12H17N5O2S/c1-9-3-4-10(7-11(9)13)20(18,19)15-6-5-12-16-14-8-17(12)2/h3-4,7-8,15H,5-6,13H2,1-2H3
InChIKeyCOEDFTPBIDMDOJ-UHFFFAOYSA-N
XLogP0.23
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63330176
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332713
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 61239053
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 63332490) is 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nncn2C)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is COEDFTPBIDMDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-3-4-10(7-11(9)13)20(18,19)15-6-5-12-16-14-8-17(12)2/h3-4,7-8,15H,5-6,13H2,1-2H3.
What are the key properties of 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63332490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).