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

C15H13N5OS — CID 850294

IUPAC5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
SMILESCc1ccccc1Cc1nnc2sc(-c3cnoc3C)nn12
InChIInChI=1S/C15H13N5OS/c1-9-5-3-4-6-11(9)7-13-17-18-15-20(13)19-14(22-15)12-8-16-21-10(12)2/h3-6,8H,7H2,1-2H3
InChIKeyVIMQZAGUTJLXKJ-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.05
Rot. Bonds3

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

5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole (PubChem CID 850294) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
PubChem CID850294
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
SMILESCc1ccccc1Cc1nnc2sc(-c3cnoc3C)nn12
InChIInChI=1S/C15H13N5OS/c1-9-5-3-4-6-11(9)7-13-17-18-15-20(13)19-14(22-15)12-8-16-21-10(12)2/h3-6,8H,7H2,1-2H3
InChIKeyVIMQZAGUTJLXKJ-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 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole (CID 850294) is 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole is Cc1ccccc1Cc1nnc2sc(-c3cnoc3C)nn12.
What is the InChIKey of 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The InChIKey is VIMQZAGUTJLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-9-5-3-4-6-11(9)7-13-17-18-15-20(13)19-14(22-15)12-8-16-21-10(12)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
5-methyl-4-[3-[(2-methylphenyl)methyl]-[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 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole is sourced from PubChem (CID 850294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).