3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H17FN4O2S — CID 11840666

IUPAC3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(Oc1ccccc1)c1nn2c(COc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C19H17FN4O2S/c1-2-16(26-15-6-4-3-5-7-15)18-23-24-17(21-22-19(24)27-18)12-25-14-10-8-13(20)9-11-14/h3-11,16H,2,12H2,1H3
InChIKeyPOVLNIJYXHBLTN-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.43
Rot. Bonds7

About 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11840666) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11840666
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(Oc1ccccc1)c1nn2c(COc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C19H17FN4O2S/c1-2-16(26-15-6-4-3-5-7-15)18-23-24-17(21-22-19(24)27-18)12-25-14-10-8-13(20)9-11-14/h3-11,16H,2,12H2,1H3
InChIKeyPOVLNIJYXHBLTN-UHFFFAOYSA-N
XLogP4.43
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11840666) is 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC(Oc1ccccc1)c1nn2c(COc3ccc(F)cc3)nnc2s1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is POVLNIJYXHBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-2-16(26-15-6-4-3-5-7-15)18-23-24-17(21-22-19(24)27-18)12-25-14-10-8-13(20)9-11-14/h3-11,16H,2,12H2,1H3.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11840666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).