N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide

C15H20F2N4O3S — CID 145101883

IUPACN-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(F)c(C(C)c2n[nH]c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C15H20F2N4O3S/c1-4-5-21(25(3,23)24)8-10-6-13(17)11(7-12(10)16)9(2)14-18-15(22)20-19-14/h6-7,9H,4-5,8H2,1-3H3,(H2,18,19,20,22)
InChIKeyQJVFKTZNPJZXBZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.70
Rot. Bonds7

About N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide

N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide (PubChem CID 145101883) 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-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
PubChem CID145101883
Molecular FormulaC15H20F2N4O3S
Molecular Weight374.41 g/mol
Exact Mass374.12
IUPAC NameN-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(F)c(C(C)c2n[nH]c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C15H20F2N4O3S/c1-4-5-21(25(3,23)24)8-10-6-13(17)11(7-12(10)16)9(2)14-18-15(22)20-19-14/h6-7,9H,4-5,8H2,1-3H3,(H2,18,19,20,22)
InChIKeyQJVFKTZNPJZXBZ-UHFFFAOYSA-N
XLogP1.70
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide (CID 145101883) is N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide is CCCN(Cc1cc(F)c(C(C)c2n[nH]c(=O)[nH]2)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The InChIKey is QJVFKTZNPJZXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3S/c1-4-5-21(25(3,23)24)8-10-6-13(17)11(7-12(10)16)9(2)14-18-15(22)20-19-14/h6-7,9H,4-5,8H2,1-3H3,(H2,18,19,20,22).
What are the key properties of N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 374.41 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 145101883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).