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

C14H11N5OS — CID 850609

IUPAC4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole
SMILESCc1oncc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C14H11N5OS/c1-9-11(8-15-20-9)13-18-19-12(16-17-14(19)21-13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyLYDZEVDWKILGJA-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.74
Rot. Bonds3

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

4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole (PubChem CID 850609) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole
PubChem CID850609
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole
SMILESCc1oncc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C14H11N5OS/c1-9-11(8-15-20-9)13-18-19-12(16-17-14(19)21-13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyLYDZEVDWKILGJA-UHFFFAOYSA-N
XLogP2.74
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole?
The IUPAC name of 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole (CID 850609) is 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole?
The canonical SMILES for 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole is Cc1oncc1-c1nn2c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole?
The InChIKey is LYDZEVDWKILGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-9-11(8-15-20-9)13-18-19-12(16-17-14(19)21-13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole?
4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole has a molecular weight of 297.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 850609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).