6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H12ClN5S — CID 15350617

IUPAC6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc2cc(C3Nn4c(C)nnc4S3)c(Cl)nc12
InChIInChI=1S/C14H12ClN5S/c1-7-4-3-5-9-6-10(12(15)16-11(7)9)13-19-20-8(2)17-18-14(20)21-13/h3-6,13,19H,1-2H3
InChIKeyGEQCFWDSNGDFFA-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.44
Rot. Bonds1

About 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 15350617) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID15350617
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc2cc(C3Nn4c(C)nnc4S3)c(Cl)nc12
InChIInChI=1S/C14H12ClN5S/c1-7-4-3-5-9-6-10(12(15)16-11(7)9)13-19-20-8(2)17-18-14(20)21-13/h3-6,13,19H,1-2H3
InChIKeyGEQCFWDSNGDFFA-UHFFFAOYSA-N
XLogP3.44
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 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) is 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cccc2cc(C3Nn4c(C)nnc4S3)c(Cl)nc12.
What is the InChIKey of 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GEQCFWDSNGDFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S/c1-7-4-3-5-9-6-10(12(15)16-11(7)9)13-19-20-8(2)17-18-14(20)21-13/h3-6,13,19H,1-2H3.
What are the key properties of 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 317.81 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-8-methylquinolin-3-yl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 15350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).