N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide

C19H21FN4O3S — CID 139927457

IUPACN-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nc(NS(C)(=O)=O)n(CCO)n1
InChIInChI=1S/C19H21FN4O3S/c1-13(18-21-19(23-28(2,26)27)24(22-18)10-11-25)15-8-9-16(17(20)12-15)14-6-4-3-5-7-14/h3-9,12-13,25H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyYTDIPCOUYBDXOM-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.60
Rot. Bonds7

About N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide

N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide (PubChem CID 139927457) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide
PubChem CID139927457
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC NameN-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nc(NS(C)(=O)=O)n(CCO)n1
InChIInChI=1S/C19H21FN4O3S/c1-13(18-21-19(23-28(2,26)27)24(22-18)10-11-25)15-8-9-16(17(20)12-15)14-6-4-3-5-7-14/h3-9,12-13,25H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyYTDIPCOUYBDXOM-UHFFFAOYSA-N
XLogP2.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethylsulfonyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazole
CID 70451940
2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 139984475
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 18693765
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
4-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-2H-1,3-thiazole
CID 141072768
5-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-1,2,4-thiadiazole
CID 142039308
N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 18693667
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide?
The IUPAC name of N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide (CID 139927457) is N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide is CC(c1ccc(-c2ccccc2)c(F)c1)c1nc(NS(C)(=O)=O)n(CCO)n1.
What is the InChIKey of N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide?
The InChIKey is YTDIPCOUYBDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-13(18-21-19(23-28(2,26)27)24(22-18)10-11-25)15-8-9-16(17(20)12-15)14-6-4-3-5-7-14/h3-9,12-13,25H,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide?
N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide has a molecular weight of 404.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide is sourced from PubChem (CID 139927457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).