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

C15H13N5OS — CID 42571669

IUPAC3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole
SMILESCCc1noc(C)c1-c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H13N5OS/c1-3-11-12(9(2)21-19-11)14-18-20-13(16-17-15(20)22-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyVWKJIIMDDBFQDZ-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.38
Rot. Bonds3

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

3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole (PubChem CID 42571669) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole
PubChem CID42571669
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole
SMILESCCc1noc(C)c1-c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H13N5OS/c1-3-11-12(9(2)21-19-11)14-18-20-13(16-17-15(20)22-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyVWKJIIMDDBFQDZ-UHFFFAOYSA-N
XLogP3.38
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole?
The IUPAC name of 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole (CID 42571669) is 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole.
What is the SMILES notation for 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole?
The canonical SMILES for 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole is CCc1noc(C)c1-c1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole?
The InChIKey is VWKJIIMDDBFQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-3-11-12(9(2)21-19-11)14-18-20-13(16-17-15(20)22-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole?
3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole has a molecular weight of 311.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole is sourced from PubChem (CID 42571669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).