(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H13ClN4OS — CID 7052127

IUPAC(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(Cl)cc2)S3)cc1
InChIInChI=1S/C16H13ClN4OS/c1-22-13-8-4-10(5-9-13)14-18-19-16-21(14)20-15(23-16)11-2-6-12(17)7-3-11/h2-9,15,20H,1H3/t15-/m1/s1
InChIKeyQWUHZKUDNCUJQS-OAHLLOKOSA-N
MW344.83 g/mol
LogP3.96
Rot. Bonds3

About (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7052127) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7052127
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(Cl)cc2)S3)cc1
InChIInChI=1S/C16H13ClN4OS/c1-22-13-8-4-10(5-9-13)14-18-19-16-21(14)20-15(23-16)11-2-6-12(17)7-3-11/h2-9,15,20H,1H3/t15-/m1/s1
InChIKeyQWUHZKUDNCUJQS-OAHLLOKOSA-N
XLogP3.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538592
(6R)-6-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052137
6-(furan-2-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747807
(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-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15350608
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
3-[4-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71538590
N-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
CID 163177313
N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186204
6-(2-chlorophenyl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45129323
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979408

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7052127) is (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3n2N[C@@H](c2ccc(Cl)cc2)S3)cc1.
What is the InChIKey of (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QWUHZKUDNCUJQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-22-13-8-4-10(5-9-13)14-18-19-16-21(14)20-15(23-16)11-2-6-12(17)7-3-11/h2-9,15,20H,1H3/t15-/m1/s1.
What are the key properties of (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 344.83 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7052127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).