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

C11H16N6O2S — CID 62119547

IUPAC3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
SMILESCC(Nc1ccc(S(N)(=O)=O)cc1N)c1nncn1C
InChIInChI=1S/C11H16N6O2S/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(5-9(10)12)20(13,18)19/h3-7,15H,12H2,1-2H3,(H2,13,18,19)
InChIKeyVLLSMCCXBGYVQC-UHFFFAOYSA-N
MW296.36 g/mol
LogP0.22
Rot. Bonds4

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

3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide (PubChem CID 62119547) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
PubChem CID62119547
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
SMILESCC(Nc1ccc(S(N)(=O)=O)cc1N)c1nncn1C
InChIInChI=1S/C11H16N6O2S/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(5-9(10)12)20(13,18)19/h3-7,15H,12H2,1-2H3,(H2,13,18,19)
InChIKeyVLLSMCCXBGYVQC-UHFFFAOYSA-N
XLogP0.22
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 79900697
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037646
4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 65342783
5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 62118811
3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 62103248
6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-5,6-diamine
CID 62118261
3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 54954455
3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
CID 61479680
4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4,5-diamine
CID 82237287

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide (CID 62119547) is 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide is CC(Nc1ccc(S(N)(=O)=O)cc1N)c1nncn1C.
What is the InChIKey of 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The InChIKey is VLLSMCCXBGYVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-7(11-16-14-6-17(11)2)15-10-4-3-8(5-9(10)12)20(13,18)19/h3-7,15H,12H2,1-2H3,(H2,13,18,19).
What are the key properties of 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide has a molecular weight of 296.36 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 62119547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).