3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H16F2N4O3S — CID 145101788

IUPAC3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2cc(F)c(CN3CCCCS3(=O)=O)cc2F)[nH]1
InChIInChI=1S/C14H16F2N4O3S/c15-11-6-10(8-20-3-1-2-4-24(20,22)23)12(16)5-9(11)7-13-17-14(21)19-18-13/h5-6H,1-4,7-8H2,(H2,17,18,19,21)
InChIKeyLLDDXOIHBMJBKM-UHFFFAOYSA-N
MW358.37 g/mol
LogP0.89
Rot. Bonds4

About 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 145101788) has the molecular formula C14H16F2N4O3S and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID145101788
Molecular FormulaC14H16F2N4O3S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2cc(F)c(CN3CCCCS3(=O)=O)cc2F)[nH]1
InChIInChI=1S/C14H16F2N4O3S/c15-11-6-10(8-20-3-1-2-4-24(20,22)23)12(16)5-9(11)7-13-17-14(21)19-18-13/h5-6H,1-4,7-8H2,(H2,17,18,19,21)
InChIKeyLLDDXOIHBMJBKM-UHFFFAOYSA-N
XLogP0.89
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 121432458
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 137035270
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137035271
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
3-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137123649
N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101803
3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 145101853
3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 145101871
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
3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 147216336
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 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 145101788) is 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2cc(F)c(CN3CCCCS3(=O)=O)cc2F)[nH]1.
What is the InChIKey of 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LLDDXOIHBMJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3S/c15-11-6-10(8-20-3-1-2-4-24(20,22)23)12(16)5-9(11)7-13-17-14(21)19-18-13/h5-6H,1-4,7-8H2,(H2,17,18,19,21).
What are the key properties of 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 358.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1,1-dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 145101788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).