2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H18N4O2S — CID 129487050

IUPAC2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCN(CCS(=O)(=O)c1ccccc1)Cc1nncn1C
InChIInChI=1S/C13H18N4O2S/c1-16(10-13-15-14-11-17(13)2)8-9-20(18,19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyAYEYAZCKAULVFN-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.72
Rot. Bonds6

About 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 129487050) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID129487050
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCN(CCS(=O)(=O)c1ccccc1)Cc1nncn1C
InChIInChI=1S/C13H18N4O2S/c1-16(10-13-15-14-11-17(13)2)8-9-20(18,19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyAYEYAZCKAULVFN-UHFFFAOYSA-N
XLogP0.72
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 6499847
N-{[5-(sec-butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-fluorobenzenesulfonamide
CID 3774819
1-[2-(Benzenesulfonyl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 25962401
7-[2-(benzenesulfonyl)ethyl]-3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53570268
7-[2-(benzenesulfonyl)ethyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53575814
1-[[1-[2-(Benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 53590935
7-[3-(benzenesulfonyl)propyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53595814
3-Ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 71934683
7-[2-(benzenesulfonyl)ethyl]-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 72044017
7-[3-(benzenesulfonyl)propyl]-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 72142117
3,4-Dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 75418963
4-[1-(2-Fluorobenzenesulfonyl)azetidin-3-YL]-3-methyl-4H-1,2,4-triazole
CID 124078331

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 129487050) is 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is CN(CCS(=O)(=O)c1ccccc1)Cc1nncn1C.
What is the InChIKey of 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is AYEYAZCKAULVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-16(10-13-15-14-11-17(13)2)8-9-20(18,19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 294.38 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 129487050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).