3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

C8H11F3N4OS — CID 47002689

IUPAC3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)5-15-6(12-13-7(15)17)14-1-3-16-4-2-14/h1-5H2,(H,13,17)
InChIKeyMNGPUZWMHAEQNH-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.34
Rot. Bonds2

About 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 47002689) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID47002689
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Cn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)5-15-6(12-13-7(15)17)14-1-3-16-4-2-14/h1-5H2,(H,13,17)
InChIKeyMNGPUZWMHAEQNH-UHFFFAOYSA-N
XLogP1.34
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 47002689) is 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)Cn1c(N2CCOCC2)n[nH]c1=S.
What is the InChIKey of 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MNGPUZWMHAEQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c9-8(10,11)5-15-6(12-13-7(15)17)14-1-3-16-4-2-14/h1-5H2,(H,13,17).
What are the key properties of 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 268.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 47002689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).