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

C17H25FN4O3S — CID 145101892

IUPACN-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(C)c(C(C)c2nn(C)c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C17H25FN4O3S/c1-6-7-22(26(5,24)25)10-13-8-11(2)14(9-15(13)18)12(3)16-19-17(23)21(4)20-16/h8-9,12H,6-7,10H2,1-5H3,(H,19,20,23)
InChIKeyJDEDJEPJUXXSCX-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.88
Rot. Bonds7

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

N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide (PubChem CID 145101892) has the molecular formula C17H25FN4O3S and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
PubChem CID145101892
Molecular FormulaC17H25FN4O3S
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC NameN-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1cc(C)c(C(C)c2nn(C)c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C17H25FN4O3S/c1-6-7-22(26(5,24)25)10-13-8-11(2)14(9-15(13)18)12(3)16-19-17(23)21(4)20-16/h8-9,12H,6-7,10H2,1-5H3,(H,19,20,23)
InChIKeyJDEDJEPJUXXSCX-UHFFFAOYSA-N
XLogP1.88
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The IUPAC name of 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) is N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide is CCCN(Cc1cc(C)c(C(C)c2nn(C)c(=O)[nH]2)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
The InChIKey is JDEDJEPJUXXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O3S/c1-6-7-22(26(5,24)25)10-13-8-11(2)14(9-15(13)18)12(3)16-19-17(23)21(4)20-16/h8-9,12H,6-7,10H2,1-5H3,(H,19,20,23).
What are the key properties of N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide?
N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 384.48 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-methyl-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 145101892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).