N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide

C15H20F2N4O3S — CID 145101875

IUPACN-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(F)c(C(C)n2nc[nH]c2=O)cc1F)S(C)(=O)=O
InChIInChI=1S/C15H20F2N4O3S/c1-4-5-20(25(3,23)24)8-11-6-14(17)12(7-13(11)16)10(2)21-15(22)18-9-19-21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)
InChIKeyXOLIDRTXPOSDAH-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.63
Rot. Bonds7

About N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide

N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide (PubChem CID 145101875) has the molecular formula C15H20F2N4O3S and a molecular weight of 374.41 g/mol. Its IUPAC name is N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
PubChem CID145101875
Molecular FormulaC15H20F2N4O3S
Molecular Weight374.41 g/mol
Exact Mass374.12
IUPAC NameN-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(F)c(C(C)n2nc[nH]c2=O)cc1F)S(C)(=O)=O
InChIInChI=1S/C15H20F2N4O3S/c1-4-5-20(25(3,23)24)8-11-6-14(17)12(7-13(11)16)10(2)21-15(22)18-9-19-21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)
InChIKeyXOLIDRTXPOSDAH-UHFFFAOYSA-N
XLogP1.63
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide with MolForge

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Related Compounds

2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one
CID 137035268
5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 137035272
N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101803
N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101883
N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide
CID 145101910
2-[2-(2,3-Difluorophenyl)-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
CID 108243473
2-[2-(2,3-Difluorophenyl)-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
CID 108243474
N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101892

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide (CID 145101875) is N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide is CCCN(Cc1cc(F)c(C(C)n2nc[nH]c2=O)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The InChIKey is XOLIDRTXPOSDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3S/c1-4-5-20(25(3,23)24)8-11-6-14(17)12(7-13(11)16)10(2)21-15(22)18-9-19-21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22).
What are the key properties of N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 374.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-difluoro-4-[1-(5-oxo-4H-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 145101875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).