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

C15H13N5OS — CID 53368966

IUPAC3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H13N5OS/c1-9-12(10(2)21-19-9)8-13-18-20-14(16-17-15(20)22-13)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyCLZFQYSKXQLWED-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.05
Rot. Bonds3

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

3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole (PubChem CID 53368966) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole
PubChem CID53368966
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H13N5OS/c1-9-12(10(2)21-19-9)8-13-18-20-14(16-17-15(20)22-13)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyCLZFQYSKXQLWED-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole (CID 53368966) is 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole is Cc1noc(C)c1Cc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole?
The InChIKey is CLZFQYSKXQLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-9-12(10(2)21-19-9)8-13-18-20-14(16-17-15(20)22-13)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole?
3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole has a molecular weight of 311.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 53368966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).