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

C18H15FN4O2S — CID 44592620

IUPAC6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1Cc1nnc2sc(COc3ccc(F)cc3)nn12
InChIInChI=1S/C18H15FN4O2S/c1-24-15-5-3-2-4-12(15)10-16-20-21-18-23(16)22-17(26-18)11-25-14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3
InChIKeyKLEXMYOLIVNQPD-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.50
Rot. Bonds6

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

6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 44592620) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID44592620
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1Cc1nnc2sc(COc3ccc(F)cc3)nn12
InChIInChI=1S/C18H15FN4O2S/c1-24-15-5-3-2-4-12(15)10-16-20-21-18-23(16)22-17(26-18)11-25-14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3
InChIKeyKLEXMYOLIVNQPD-UHFFFAOYSA-N
XLogP3.50
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 44592620) is 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1Cc1nnc2sc(COc3ccc(F)cc3)nn12.
What is the InChIKey of 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KLEXMYOLIVNQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-24-15-5-3-2-4-12(15)10-16-20-21-18-23(16)22-17(26-18)11-25-14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3.
What are the key properties of 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenoxy)methyl]-3-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 44592620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).