3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C30H18F3N5OS — CID 18871275

IUPAC3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(-c4cc(-c5ccc(-c6cccc(C(F)(F)F)c6)o5)nc5ccccc45)nn23)cc1
InChIInChI=1S/C30H18F3N5OS/c1-17-9-11-18(12-10-17)27-35-36-29-38(27)37-28(40-29)22-16-24(34-23-8-3-2-7-21(22)23)26-14-13-25(39-26)19-5-4-6-20(15-19)30(31,32)33/h2-16H,1H3
InChIKeyJAWIFWCUUANJJE-UHFFFAOYSA-N
MW553.57 g/mol
LogP8.32
Rot. Bonds4

About 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18871275) has the molecular formula C30H18F3N5OS and a molecular weight of 553.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18871275
Molecular FormulaC30H18F3N5OS
Molecular Weight553.57 g/mol
Exact Mass553.12
IUPAC Name3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(-c4cc(-c5ccc(-c6cccc(C(F)(F)F)c6)o5)nc5ccccc45)nn23)cc1
InChIInChI=1S/C30H18F3N5OS/c1-17-9-11-18(12-10-17)27-35-36-29-38(27)37-28(40-29)22-16-24(34-23-8-3-2-7-21(22)23)26-14-13-25(39-26)19-5-4-6-20(15-19)30(31,32)33/h2-16H,1H3
InChIKeyJAWIFWCUUANJJE-UHFFFAOYSA-N
XLogP8.32
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18871275) is 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(-c4cc(-c5ccc(-c6cccc(C(F)(F)F)c6)o5)nc5ccccc45)nn23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JAWIFWCUUANJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F3N5OS/c1-17-9-11-18(12-10-17)27-35-36-29-38(27)37-28(40-29)22-16-24(34-23-8-3-2-7-21(22)23)26-14-13-25(39-26)19-5-4-6-20(15-19)30(31,32)33/h2-16H,1H3.
What are the key properties of 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 553.57 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-[2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18871275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).