6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H14ClN5S — CID 15350622

IUPAC6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1-c1nnc2n1NC(c1cc3ccccc3nc1Cl)S2
InChIInChI=1S/C19H14ClN5S/c1-11-6-2-4-8-13(11)17-22-23-19-25(17)24-18(26-19)14-10-12-7-3-5-9-15(12)21-16(14)20/h2-10,18,24H,1H3
InChIKeyOGACDWXIKIQDHU-UHFFFAOYSA-N
MW379.88 g/mol
LogP4.80
Rot. Bonds2

About 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 15350622) has the molecular formula C19H14ClN5S and a molecular weight of 379.88 g/mol. Its IUPAC name is 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID15350622
Molecular FormulaC19H14ClN5S
Molecular Weight379.88 g/mol
Exact Mass379.07
IUPAC Name6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1-c1nnc2n1NC(c1cc3ccccc3nc1Cl)S2
InChIInChI=1S/C19H14ClN5S/c1-11-6-2-4-8-13(11)17-22-23-19-25(17)24-18(26-19)14-10-12-7-3-5-9-15(12)21-16(14)20/h2-10,18,24H,1H3
InChIKeyOGACDWXIKIQDHU-UHFFFAOYSA-N
XLogP4.80
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.80
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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Related Compounds

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
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
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
2-chloro-3-cyclopropylquinoline
CID 14001233
2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline
CID 8685232
N-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149028
N-hydroxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149024
2,3-dichloroquinoline;toluene
CID 174855032
2-chloro-3-cyclohexylquinoline
CID 14001235
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
2-(3-chloroquinoxalin-2-yl)-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 58247209

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 15350622) is 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1-c1nnc2n1NC(c1cc3ccccc3nc1Cl)S2.
What is the InChIKey of 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OGACDWXIKIQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5S/c1-11-6-2-4-8-13(11)17-22-23-19-25(17)24-18(26-19)14-10-12-7-3-5-9-15(12)21-16(14)20/h2-10,18,24H,1H3.
What are the key properties of 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 379.88 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroquinolin-3-yl)-3-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 15350622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).