5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C24H19FN4O2S — CID 78867181

IUPAC5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCOc1ccc(-c2nnc(SCc3ccc(F)c4cccnc34)n2Cc2ccco2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-30-18-9-6-16(7-10-18)23-27-28-24(29(23)14-19-4-3-13-31-19)32-15-17-8-11-21(25)20-5-2-12-26-22(17)20/h2-13H,14-15H2,1H3
InChIKeyVLYIVILYIBLTIW-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.57
Rot. Bonds7

About 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 78867181) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID78867181
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCOc1ccc(-c2nnc(SCc3ccc(F)c4cccnc34)n2Cc2ccco2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-30-18-9-6-16(7-10-18)23-27-28-24(29(23)14-19-4-3-13-31-19)32-15-17-8-11-21(25)20-5-2-12-26-22(17)20/h2-13H,14-15H2,1H3
InChIKeyVLYIVILYIBLTIW-UHFFFAOYSA-N
XLogP5.57
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3659872
4-[5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 78867230
3-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 4034537
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 78850645
5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 78825971
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2441811
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 112782567
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782669

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 78867181) is 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is COc1ccc(-c2nnc(SCc3ccc(F)c4cccnc34)n2Cc2ccco2)cc1.
What is the InChIKey of 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is VLYIVILYIBLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-30-18-9-6-16(7-10-18)23-27-28-24(29(23)14-19-4-3-13-31-19)32-15-17-8-11-21(25)20-5-2-12-26-22(17)20/h2-13H,14-15H2,1H3.
What are the key properties of 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 446.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 78867181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).