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

C14H10FN5O2S — CID 4892888

IUPAC3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3sc(COc4ccc(F)cc4)nn23)no1
InChIInChI=1S/C14H10FN5O2S/c1-8-6-11(19-22-8)13-16-17-14-20(13)18-12(23-14)7-21-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3
InChIKeyBIVAPVSLJKTKCY-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.87
Rot. Bonds4

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

3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole (PubChem CID 4892888) has the molecular formula C14H10FN5O2S and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
PubChem CID4892888
Molecular FormulaC14H10FN5O2S
Molecular Weight331.33 g/mol
Exact Mass331.05
IUPAC Name3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3sc(COc4ccc(F)cc4)nn23)no1
InChIInChI=1S/C14H10FN5O2S/c1-8-6-11(19-22-8)13-16-17-14-20(13)18-12(23-14)7-21-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3
InChIKeyBIVAPVSLJKTKCY-UHFFFAOYSA-N
XLogP2.87
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660
3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313651
6-[(4-fluorophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493881
6-[(4-fluorophenoxy)methyl]-3-(3-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 141409625
5-methyl-3-[6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-1,2-oxazole
CID 4894788
3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106487
3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850539
3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71620588
3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 23006574
3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24744615
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29134602
3-(furan-2-yl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665474

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole (CID 4892888) is 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2nnc3sc(COc4ccc(F)cc4)nn23)no1.
What is the InChIKey of 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is BIVAPVSLJKTKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O2S/c1-8-6-11(19-22-8)13-16-17-14-20(13)18-12(23-14)7-21-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3.
What are the key properties of 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole?
3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 331.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 4892888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).