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

C14H18F2N4O3S — CID 145101803

IUPACN-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C14H18F2N4O3S/c1-3-4-20(24(2,22)23)8-10-6-11(15)9(5-12(10)16)7-13-17-14(21)19-18-13/h5-6H,3-4,7-8H2,1-2H3,(H2,17,18,19,21)
InChIKeyXILTWQYSGJPLDC-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.14
Rot. Bonds7

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

N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide (PubChem CID 145101803) has the molecular formula C14H18F2N4O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
PubChem CID145101803
Molecular FormulaC14H18F2N4O3S
Molecular Weight360.39 g/mol
Exact Mass360.11
IUPAC NameN-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C14H18F2N4O3S/c1-3-4-20(24(2,22)23)8-10-6-11(15)9(5-12(10)16)7-13-17-14(21)19-18-13/h5-6H,3-4,7-8H2,1-2H3,(H2,17,18,19,21)
InChIKeyXILTWQYSGJPLDC-UHFFFAOYSA-N
XLogP1.14
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.14
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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide (CID 145101803) is N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide is CCCN(Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide?
The InChIKey is XILTWQYSGJPLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O3S/c1-3-4-20(24(2,22)23)8-10-6-11(15)9(5-12(10)16)7-13-17-14(21)19-18-13/h5-6H,3-4,7-8H2,1-2H3,(H2,17,18,19,21).
What are the key properties of N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide?
N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 360.39 g/mol, XLogP of 1.14, 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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 145101803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).