N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide

C13H15F3N4O3S — CID 146077548

IUPACN-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cc(C(O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H15F3N4O3S/c1-24(22,23)17-5-6-20-8-11(18-19-20)12(21)9-3-2-4-10(7-9)13(14,15)16/h2-4,7-8,12,17,21H,5-6H2,1H3
InChIKeyRAORQURNFRZHFX-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.93
Rot. Bonds6

About N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide

N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide (PubChem CID 146077548) has the molecular formula C13H15F3N4O3S and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide
PubChem CID146077548
Molecular FormulaC13H15F3N4O3S
Molecular Weight364.35 g/mol
Exact Mass364.08
IUPAC NameN-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cc(C(O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H15F3N4O3S/c1-24(22,23)17-5-6-20-8-11(18-19-20)12(21)9-3-2-4-10(7-9)13(14,15)16/h2-4,7-8,12,17,21H,5-6H2,1H3
InChIKeyRAORQURNFRZHFX-UHFFFAOYSA-N
XLogP0.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide (CID 146077548) is N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCn1cc(C(O)c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is RAORQURNFRZHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3S/c1-24(22,23)17-5-6-20-8-11(18-19-20)12(21)9-3-2-4-10(7-9)13(14,15)16/h2-4,7-8,12,17,21H,5-6H2,1H3.
What are the key properties of N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide?
N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 364.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 146077548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).