3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C21H22F2N4OS — CID 147216336

IUPAC3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(c1n[nH]c(=O)[nH]1)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2)cc1F
InChIInChI=1S/C21H22F2N4OS/c1-13(20-24-21(28)26-25-20)16-11-17(22)15(10-18(16)23)12-27-9-5-8-19(29-27)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H2,24,25,26,28)/t13?,19-/m1/s1
InChIKeyCGEPXRUFEYBDGC-GAGCMDECSA-N
MW416.50 g/mol
LogP4.51
Rot. Bonds5

About 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 147216336) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID147216336
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(c1n[nH]c(=O)[nH]1)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2)cc1F
InChIInChI=1S/C21H22F2N4OS/c1-13(20-24-21(28)26-25-20)16-11-17(22)15(10-18(16)23)12-27-9-5-8-19(29-27)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H2,24,25,26,28)/t13?,19-/m1/s1
InChIKeyCGEPXRUFEYBDGC-GAGCMDECSA-N
XLogP4.51
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(c1n[nH]c(=O)[nH]1)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2)cc1F.
What is the InChIKey of 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CGEPXRUFEYBDGC-GAGCMDECSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-13(20-24-21(28)26-25-20)16-11-17(22)15(10-18(16)23)12-27-9-5-8-19(29-27)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H2,24,25,26,28)/t13?,19-/m1/s1.
What are the key properties of 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 416.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 147216336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).