N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide

C13H17FN4O3S — CID 50970742

IUPACN-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1n[nH]c(=O)n1CCc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C13H17FN4O3S/c1-17(22(2,20)21)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyAGCMMFHEQBZSRL-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.34
Rot. Bonds6

About N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide

N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 50970742) has the molecular formula C13H17FN4O3S and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
PubChem CID50970742
Molecular FormulaC13H17FN4O3S
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC NameN-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1n[nH]c(=O)n1CCc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C13H17FN4O3S/c1-17(22(2,20)21)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyAGCMMFHEQBZSRL-UHFFFAOYSA-N
XLogP0.34
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{[4-(2-fluorobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
CID 50978113
(4-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide
CID 91910820
1-(3-Fluorophenyl)-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}methanesulfonamide
CID 91910821
(2-fluorophenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)methanesulfonamide
CID 91922665
5-cyclobutyl-4-[2-(2-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50950286
4-[2-(2-fluorophenyl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50973428
5-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976844
N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101803
4-[2-(2-fluorophenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50949180
5-(aminomethyl)-4-(2-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50961217
5-(aminomethyl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966046
3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
CID 50968830

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide (CID 50970742) is N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide is CN(Cc1n[nH]c(=O)n1CCc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is AGCMMFHEQBZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3S/c1-17(22(2,20)21)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19).
What are the key properties of N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 328.37 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 50970742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).