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

C11H15N5O2S — CID 61126178

IUPAC4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C11H15N5O2S/c1-8-5-9(12)3-4-10(8)19(17,18)14-6-11-15-13-7-16(11)2/h3-5,7,14H,6,12H2,1-2H3
InChIKeyHWKGABMBINVWGL-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.18
Rot. Bonds4

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

4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 61126178) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID61126178
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C11H15N5O2S/c1-8-5-9(12)3-4-10(8)19(17,18)14-6-11-15-13-7-16(11)2/h3-5,7,14H,6,12H2,1-2H3
InChIKeyHWKGABMBINVWGL-UHFFFAOYSA-N
XLogP0.18
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.18
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

4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
5-(aminomethyl)-2,3-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016345
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016273
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016248
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
5-amino-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonamide
CID 63980428
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 116791657
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433
4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 60744737

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 61126178) is 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1cc(N)ccc1S(=O)(=O)NCc1nncn1C.
What is the InChIKey of 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is HWKGABMBINVWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-8-5-9(12)3-4-10(8)19(17,18)14-6-11-15-13-7-16(11)2/h3-5,7,14H,6,12H2,1-2H3.
What are the key properties of 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61126178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).