6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline

C20H13F3N6OS — CID 160786493

IUPAC6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)cc2cccnc12
InChIInChI=1S/C20H13F3N6OS/c21-20(22,23)14-9-12(8-11-2-1-6-24-17(11)14)15-3-4-16(30-15)18-26-19(29-28-18)31-10-13-5-7-25-27-13/h1-4,6-9H,5,10H2,(H,26,28,29)
InChIKeyZHTHXMXGLHIHJL-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.22
Rot. Bonds5

About 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline

6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline (PubChem CID 160786493) has the molecular formula C20H13F3N6OS and a molecular weight of 442.43 g/mol. Its IUPAC name is 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
PubChem CID160786493
Molecular FormulaC20H13F3N6OS
Molecular Weight442.43 g/mol
Exact Mass442.08
IUPAC Name6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)cc2cccnc12
InChIInChI=1S/C20H13F3N6OS/c21-20(22,23)14-9-12(8-11-2-1-6-24-17(11)14)15-3-4-16(30-15)18-26-19(29-28-18)31-10-13-5-7-25-27-13/h1-4,6-9H,5,10H2,(H,26,28,29)
InChIKeyZHTHXMXGLHIHJL-UHFFFAOYSA-N
XLogP5.22
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline with MolForge

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

Launch Full Analysis

Related Compounds

6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylfuran-2-yl)quinazoline
CID 23537615
2-[[5-[5-[6-(trifluoromethyl)pyridin-3-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479862
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479972
6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 118480077
3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610023
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610049
1-[[5-[5-(5-fluoro-1H-indol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141178
ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951385
N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane
CID 144951467
N,N'-diamino-2-[[5-[5-[8-(trifluoromethyl)quinolin-6-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide
CID 144951489
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol
CID 145085677
6-[5-[3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 147670964

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline (CID 160786493) is 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)cc2cccnc12.
What is the InChIKey of 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
The InChIKey is ZHTHXMXGLHIHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6OS/c21-20(22,23)14-9-12(8-11-2-1-6-24-17(11)14)15-3-4-16(30-15)18-26-19(29-28-18)31-10-13-5-7-25-27-13/h1-4,6-9H,5,10H2,(H,26,28,29).
What are the key properties of 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline?
6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline has a molecular weight of 442.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 160786493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).