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

C22H18F3N5OS — CID 44513976

IUPAC3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(N3CCOCC3)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)17-8-4-7-15-18(17)26-13-16(19(15)29-9-11-31-12-10-29)20-27-28-21(32)30(20)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,28,32)
InChIKeyYPZLDCFHUXJUJX-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.00
Rot. Bonds3

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

3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 44513976) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID44513976
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(N3CCOCC3)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)17-8-4-7-15-18(17)26-13-16(19(15)29-9-11-31-12-10-29)20-27-28-21(32)30(20)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,28,32)
InChIKeyYPZLDCFHUXJUJX-UHFFFAOYSA-N
XLogP5.00
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.00
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 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 44513976) is 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc2c(N3CCOCC3)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12.
What is the InChIKey of 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YPZLDCFHUXJUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c23-22(24,25)17-8-4-7-15-18(17)26-13-16(19(15)29-9-11-31-12-10-29)20-27-28-21(32)30(20)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,28,32).
What are the key properties of 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 457.48 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-morpholin-4-yl-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).