4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

C20H21F2N5OS2 — CID 25354675

IUPAC4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC[C@H]1CN(Cn2nc(-c3cccnc3)n(-c3ccc(SC(F)F)cc3)c2=S)CCO1
InChIInChI=1S/C20H21F2N5OS2/c1-14-12-25(9-10-28-14)13-26-20(29)27(18(24-26)15-3-2-8-23-11-15)16-4-6-17(7-5-16)30-19(21)22/h2-8,11,14,19H,9-10,12-13H2,1H3/t14-/m0/s1
InChIKeyICKXEMZSEGKRKW-AWEZNQCLSA-N
MW449.55 g/mol
LogP4.46
Rot. Bonds6

About 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 25354675) has the molecular formula C20H21F2N5OS2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID25354675
Molecular FormulaC20H21F2N5OS2
Molecular Weight449.55 g/mol
Exact Mass449.12
IUPAC Name4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC[C@H]1CN(Cn2nc(-c3cccnc3)n(-c3ccc(SC(F)F)cc3)c2=S)CCO1
InChIInChI=1S/C20H21F2N5OS2/c1-14-12-25(9-10-28-14)13-26-20(29)27(18(24-26)15-3-2-8-23-11-15)16-4-6-17(7-5-16)30-19(21)22/h2-8,11,14,19H,9-10,12-13H2,1H3/t14-/m0/s1
InChIKeyICKXEMZSEGKRKW-AWEZNQCLSA-N
XLogP4.46
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 25354675) is 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is C[C@H]1CN(Cn2nc(-c3cccnc3)n(-c3ccc(SC(F)F)cc3)c2=S)CCO1.
What is the InChIKey of 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is ICKXEMZSEGKRKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F2N5OS2/c1-14-12-25(9-10-28-14)13-26-20(29)27(18(24-26)15-3-2-8-23-11-15)16-4-6-17(7-5-16)30-19(21)22/h2-8,11,14,19H,9-10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 449.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25354675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).