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

C19H23FN4OS — CID 42949677

IUPAC4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione
SMILESFc1ccc(C2CN(Cn3nc(C4CC4)n(C4CC4)c3=S)CCO2)cc1
InChIInChI=1S/C19H23FN4OS/c20-15-5-3-13(4-6-15)17-11-22(9-10-25-17)12-23-19(26)24(16-7-8-16)18(21-23)14-1-2-14/h3-6,14,16-17H,1-2,7-12H2
InChIKeyIJVFACFQRRKQMB-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.80
Rot. Bonds5

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

4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 42949677) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID42949677
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione
SMILESFc1ccc(C2CN(Cn3nc(C4CC4)n(C4CC4)c3=S)CCO2)cc1
InChIInChI=1S/C19H23FN4OS/c20-15-5-3-13(4-6-15)17-11-22(9-10-25-17)12-23-19(26)24(16-7-8-16)18(21-23)14-1-2-14/h3-6,14,16-17H,1-2,7-12H2
InChIKeyIJVFACFQRRKQMB-UHFFFAOYSA-N
XLogP3.80
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione (CID 42949677) is 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione is Fc1ccc(C2CN(Cn3nc(C4CC4)n(C4CC4)c3=S)CCO2)cc1.
What is the InChIKey of 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is IJVFACFQRRKQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c20-15-5-3-13(4-6-15)17-11-22(9-10-25-17)12-23-19(26)24(16-7-8-16)18(21-23)14-1-2-14/h3-6,14,16-17H,1-2,7-12H2.
What are the key properties of 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 374.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 42949677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).