6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H16ClN5OS — CID 15350608

IUPAC6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3n2NC(c2cc4cc(C)ccc4nc2Cl)S3)cc1
InChIInChI=1S/C20H16ClN5OS/c1-11-3-8-16-13(9-11)10-15(17(21)22-16)19-25-26-18(23-24-20(26)28-19)12-4-6-14(27-2)7-5-12/h3-10,19,25H,1-2H3
InChIKeyJMWSFDMIAPXXFR-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.81
Rot. Bonds3

About 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 15350608) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID15350608
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3n2NC(c2cc4cc(C)ccc4nc2Cl)S3)cc1
InChIInChI=1S/C20H16ClN5OS/c1-11-3-8-16-13(9-11)10-15(17(21)22-16)19-25-26-18(23-24-20(26)28-19)12-4-6-14(27-2)7-5-12/h3-10,19,25H,1-2H3
InChIKeyJMWSFDMIAPXXFR-UHFFFAOYSA-N
XLogP4.81
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
(6R)-6-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052137
6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15350622
6-(furan-2-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747807
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
6-(2-chlorophenyl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45129323
(6R)-3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052140
6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15350617
4-[3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 2747854
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538592
3-[4-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538590

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 15350608) is 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3n2NC(c2cc4cc(C)ccc4nc2Cl)S3)cc1.
What is the InChIKey of 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JMWSFDMIAPXXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-11-3-8-16-13(9-11)10-15(17(21)22-16)19-25-26-18(23-24-20(26)28-19)12-4-6-14(27-2)7-5-12/h3-10,19,25H,1-2H3.
What are the key properties of 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 409.90 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 15350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).