2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide

C12H17N5O2S — CID 106303504

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
SMILESCCn1cnnc1CNc1ccccc1S(=O)(=O)NC
InChIInChI=1S/C12H17N5O2S/c1-3-17-9-15-16-12(17)8-14-10-6-4-5-7-11(10)20(18,19)13-2/h4-7,9,13-14H,3,8H2,1-2H3
InChIKeySJZRSTZUQHMCRJ-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.82
Rot. Bonds6

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide

2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide (PubChem CID 106303504) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
PubChem CID106303504
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
SMILESCCn1cnnc1CNc1ccccc1S(=O)(=O)NC
InChIInChI=1S/C12H17N5O2S/c1-3-17-9-15-16-12(17)8-14-10-6-4-5-7-11(10)20(18,19)13-2/h4-7,9,13-14H,3,8H2,1-2H3
InChIKeySJZRSTZUQHMCRJ-UHFFFAOYSA-N
XLogP0.82
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 106544213
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 61004106
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170983
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
CID 83089797
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106304354
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(propylamino)benzamide
CID 106303592
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide (CID 106303504) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide is CCn1cnnc1CNc1ccccc1S(=O)(=O)NC.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide?
The InChIKey is SJZRSTZUQHMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-3-17-9-15-16-12(17)8-14-10-6-4-5-7-11(10)20(18,19)13-2/h4-7,9,13-14H,3,8H2,1-2H3.
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide?
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 106303504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).