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

C22H18F3N5S — CID 44513341

IUPAC4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(NC3CC3)c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc12
InChIInChI=1S/C22H18F3N5S/c23-22(24,25)17-8-4-7-15-18(27-14-9-10-14)16(11-26-19(15)17)20-28-29-21(31)30(20)12-13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2,(H,26,27)(H,29,31)
InChIKeyCATBEZHTRDHCPH-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.80
Rot. Bonds5

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

4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 44513341) has the molecular formula C22H18F3N5S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID44513341
Molecular FormulaC22H18F3N5S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(NC3CC3)c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc12
InChIInChI=1S/C22H18F3N5S/c23-22(24,25)17-8-4-7-15-18(27-14-9-10-14)16(11-26-19(15)17)20-28-29-21(31)30(20)12-13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2,(H,26,27)(H,29,31)
InChIKeyCATBEZHTRDHCPH-UHFFFAOYSA-N
XLogP5.80
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (CID 44513341) is 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc2c(NC3CC3)c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc12.
What is the InChIKey of 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CATBEZHTRDHCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5S/c23-22(24,25)17-8-4-7-15-18(27-14-9-10-14)16(11-26-19(15)17)20-28-29-21(31)30(20)12-13-5-2-1-3-6-13/h1-8,11,14H,9-10,12H2,(H,26,27)(H,29,31).
What are the key properties of 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 441.48 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).