N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine

C14H17F3N4O2S — CID 170636598

IUPACN,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine
SMILESCN(C)CCn1cc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H17F3N4O2S/c1-20(2)6-7-21-9-12(18-19-21)10-24(22,23)13-5-3-4-11(8-13)14(15,16)17/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyGENOETHAJRAAMR-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.83
Rot. Bonds6

About N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine

N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine (PubChem CID 170636598) has the molecular formula C14H17F3N4O2S and a molecular weight of 362.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine
PubChem CID170636598
Molecular FormulaC14H17F3N4O2S
Molecular Weight362.38 g/mol
Exact Mass362.10
IUPAC NameN,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine
SMILESCN(C)CCn1cc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H17F3N4O2S/c1-20(2)6-7-21-9-12(18-19-21)10-24(22,23)13-5-3-4-11(8-13)14(15,16)17/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyGENOETHAJRAAMR-UHFFFAOYSA-N
XLogP1.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine (CID 170636598) is N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine is CN(C)CCn1cc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine?
The InChIKey is GENOETHAJRAAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2S/c1-20(2)6-7-21-9-12(18-19-21)10-24(22,23)13-5-3-4-11(8-13)14(15,16)17/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine?
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine has a molecular weight of 362.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 170636598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).