3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C27H21N5O2S — CID 16737954

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1OC
InChIInChI=1S/C27H21N5O2S/c1-33-23-13-12-17(14-24(23)34-2)15-25-29-30-27-32(25)31-26(35-27)20-16-22(18-8-4-3-5-9-18)28-21-11-7-6-10-19(20)21/h3-14,16H,15H2,1-2H3
InChIKeyOSDVBOUEGVSMMQ-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.68
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16737954) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16737954
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1OC
InChIInChI=1S/C27H21N5O2S/c1-33-23-13-12-17(14-24(23)34-2)15-25-29-30-27-32(25)31-26(35-27)20-16-22(18-8-4-3-5-9-18)28-21-11-7-6-10-19(20)21/h3-14,16H,15H2,1-2H3
InChIKeyOSDVBOUEGVSMMQ-UHFFFAOYSA-N
XLogP5.68
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18824104
3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16735005
3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871256
6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338198
6-(2,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338206
6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985736
4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one
CID 16737620
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692914
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide
CID 134181286

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16737954) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OSDVBOUEGVSMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-33-23-13-12-17(14-24(23)34-2)15-25-29-30-27-32(25)31-26(35-27)20-16-22(18-8-4-3-5-9-18)28-21-11-7-6-10-19(20)21/h3-14,16H,15H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 479.57 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16737954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).