4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione

C23H20F3N5OS — CID 44513658

IUPAC4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(N3CCOCC3)c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc12
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)18-8-4-7-16-19(18)27-13-17(20(16)30-9-11-32-12-10-30)21-28-29-22(33)31(21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,33)
InChIKeyDJQGXQPILLHXFZ-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.06
Rot. Bonds4

About 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 44513658) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID44513658
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(N3CCOCC3)c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc12
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)18-8-4-7-16-19(18)27-13-17(20(16)30-9-11-32-12-10-30)21-28-29-22(33)31(21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,33)
InChIKeyDJQGXQPILLHXFZ-UHFFFAOYSA-N
XLogP5.06
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
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-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (CID 44513658) is 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc2c(N3CCOCC3)c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc12.
What is the InChIKey of 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DJQGXQPILLHXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c24-23(25,26)18-8-4-7-16-19(18)27-13-17(20(16)30-9-11-32-12-10-30)21-28-29-22(33)31(21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,33).
What are the key properties of 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 471.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).