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

C21H17N5O2S — CID 16735005

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccnc5ccccc45)nn23)cc1OC
InChIInChI=1S/C21H17N5O2S/c1-27-17-8-7-13(11-18(17)28-2)12-19-23-24-21-26(19)25-20(29-21)15-9-10-22-16-6-4-3-5-14(15)16/h3-11H,12H2,1-2H3
InChIKeyCWJJIKZUORAVBH-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.01
Rot. Bonds5

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

3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16735005) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16735005
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccnc5ccccc45)nn23)cc1OC
InChIInChI=1S/C21H17N5O2S/c1-27-17-8-7-13(11-18(17)28-2)12-19-23-24-21-26(19)25-20(29-21)15-9-10-22-16-6-4-3-5-14(15)16/h3-11H,12H2,1-2H3
InChIKeyCWJJIKZUORAVBH-UHFFFAOYSA-N
XLogP4.01
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16735005) is 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-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-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4ccnc5ccccc45)nn23)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CWJJIKZUORAVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-27-17-8-7-13(11-18(17)28-2)12-19-23-24-21-26(19)25-20(29-21)15-9-10-22-16-6-4-3-5-14(15)16/h3-11H,12H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 403.47 g/mol, XLogP of 4.01, 5 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-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16735005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).