4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole

C15H12ClN5OS — CID 53369307

IUPAC4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C15H12ClN5OS/c1-8-12(9(2)22-20-8)7-13-19-21-14(17-18-15(21)23-13)10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3
InChIKeyLBWHHUSDNKYIIJ-UHFFFAOYSA-N
MW345.82 g/mol
LogP3.70
Rot. Bonds3

About 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 53369307) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID53369307
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC Name4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C15H12ClN5OS/c1-8-12(9(2)22-20-8)7-13-19-21-14(17-18-15(21)23-13)10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3
InChIKeyLBWHHUSDNKYIIJ-UHFFFAOYSA-N
XLogP3.70
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 53369307) is 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LBWHHUSDNKYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c1-8-12(9(2)22-20-8)7-13-19-21-14(17-18-15(21)23-13)10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 345.82 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 53369307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).