4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione

C19H21FN4O2S — CID 134020098

IUPAC4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccco2)nn(CN2CCOC(c3ccc(F)cc3)C2)c1=S
InChIInChI=1S/C19H21FN4O2S/c1-2-23-18(16-4-3-10-25-16)21-24(19(23)27)13-22-9-11-26-17(12-22)14-5-7-15(20)8-6-14/h3-8,10,17H,2,9,11-13H2,1H3
InChIKeyXEPVIUSRYOIHJG-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.86
Rot. Bonds5

About 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione

4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (PubChem CID 134020098) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
PubChem CID134020098
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccco2)nn(CN2CCOC(c3ccc(F)cc3)C2)c1=S
InChIInChI=1S/C19H21FN4O2S/c1-2-23-18(16-4-3-10-25-16)21-24(19(23)27)13-22-9-11-26-17(12-22)14-5-7-15(20)8-6-14/h3-8,10,17H,2,9,11-13H2,1H3
InChIKeyXEPVIUSRYOIHJG-UHFFFAOYSA-N
XLogP3.86
TPSA48.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 30807734
2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849101
4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione
CID 42949677
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17439223
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone
CID 26036038
(2S)-2-(4-fluorophenyl)-4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]morpholine
CID 95158235
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-[5-(furan-2-yl)-1,3-oxazol-4-yl]methanone
CID 95627585
2-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 126771666
2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 124839097
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 31978680
2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78905519

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione (CID 134020098) is 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is CCn1c(-c2ccco2)nn(CN2CCOC(c3ccc(F)cc3)C2)c1=S.
What is the InChIKey of 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is XEPVIUSRYOIHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-2-23-18(16-4-3-10-25-16)21-24(19(23)27)13-22-9-11-26-17(12-22)14-5-7-15(20)8-6-14/h3-8,10,17H,2,9,11-13H2,1H3.
What are the key properties of 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione?
4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 388.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 134020098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).