N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide

C14H18F2N4O3S — CID 138056486

IUPACN-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide
SMILESCC(C)(NS(C)(=O)=O)c1cn(CC(O)c2cc(F)ccc2F)nn1
InChIInChI=1S/C14H18F2N4O3S/c1-14(2,18-24(3,22)23)13-8-20(19-17-13)7-12(21)10-6-9(15)4-5-11(10)16/h4-6,8,12,18,21H,7H2,1-3H3
InChIKeyLMWSRCMVDOLCSZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.07
Rot. Bonds6

About N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide

N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide (PubChem CID 138056486) has the molecular formula C14H18F2N4O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide
PubChem CID138056486
Molecular FormulaC14H18F2N4O3S
Molecular Weight360.39 g/mol
Exact Mass360.11
IUPAC NameN-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide
SMILESCC(C)(NS(C)(=O)=O)c1cn(CC(O)c2cc(F)ccc2F)nn1
InChIInChI=1S/C14H18F2N4O3S/c1-14(2,18-24(3,22)23)13-8-20(19-17-13)7-12(21)10-6-9(15)4-5-11(10)16/h4-6,8,12,18,21H,7H2,1-3H3
InChIKeyLMWSRCMVDOLCSZ-UHFFFAOYSA-N
XLogP1.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide (CID 138056486) is N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide is CC(C)(NS(C)(=O)=O)c1cn(CC(O)c2cc(F)ccc2F)nn1.
What is the InChIKey of N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide?
The InChIKey is LMWSRCMVDOLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O3S/c1-14(2,18-24(3,22)23)13-8-20(19-17-13)7-12(21)10-6-9(15)4-5-11(10)16/h4-6,8,12,18,21H,7H2,1-3H3.
What are the key properties of N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide?
N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide has a molecular weight of 360.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 138056486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).