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

C18H15ClN4O2S — CID 53338198

IUPAC6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccccc4Cl)nn23)cc1OC
InChIInChI=1S/C18H15ClN4O2S/c1-24-14-8-7-11(9-15(14)25-2)10-16-20-21-18-23(16)22-17(26-18)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3
InChIKeyLBJYXDACVZNSBZ-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.11
Rot. Bonds5

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

6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 53338198) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID53338198
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccccc4Cl)nn23)cc1OC
InChIInChI=1S/C18H15ClN4O2S/c1-24-14-8-7-11(9-15(14)25-2)10-16-20-21-18-23(16)22-17(26-18)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3
InChIKeyLBJYXDACVZNSBZ-UHFFFAOYSA-N
XLogP4.11
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 53338198) is 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4ccccc4Cl)nn23)cc1OC.
What is the InChIKey of 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LBJYXDACVZNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-24-14-8-7-11(9-15(14)25-2)10-16-20-21-18-23(16)22-17(26-18)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 386.86 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 53338198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).