2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide

C12H17N5O2S — CID 107116905

IUPAC2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(C)n(-c2cccc(S(=O)(=O)N(C)C)c2N)n1
InChIInChI=1S/C12H17N5O2S/c1-8-14-9(2)17(15-8)10-6-5-7-11(12(10)13)20(18,19)16(3)4/h5-7H,13H2,1-4H3
InChIKeyWPSKOKPEQBGZDK-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.72
Rot. Bonds3

About 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide

2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 107116905) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID107116905
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(C)n(-c2cccc(S(=O)(=O)N(C)C)c2N)n1
InChIInChI=1S/C12H17N5O2S/c1-8-14-9(2)17(15-8)10-6-5-7-11(12(10)13)20(18,19)16(3)4/h5-7H,13H2,1-4H3
InChIKeyWPSKOKPEQBGZDK-UHFFFAOYSA-N
XLogP0.72
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide (CID 107116905) is 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide is Cc1nc(C)n(-c2cccc(S(=O)(=O)N(C)C)c2N)n1.
What is the InChIKey of 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is WPSKOKPEQBGZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-8-14-9(2)17(15-8)10-6-5-7-11(12(10)13)20(18,19)16(3)4/h5-7H,13H2,1-4H3.
What are the key properties of 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide?
2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107116905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).