2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide

C18H14FN5O2S — CID 22517945

IUPAC2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide
SMILESCc1cccc(-c2nnc3sc(NC(=O)COc4ccccc4F)nn23)c1
InChIInChI=1S/C18H14FN5O2S/c1-11-5-4-6-12(9-11)16-21-22-18-24(16)23-17(27-18)20-15(25)10-26-14-8-3-2-7-13(14)19/h2-9H,10H2,1H3,(H,20,23,25)
InChIKeyZMPHXNVQFUZPSH-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.32
Rot. Bonds5

About 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide

2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide (PubChem CID 22517945) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide
PubChem CID22517945
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide
SMILESCc1cccc(-c2nnc3sc(NC(=O)COc4ccccc4F)nn23)c1
InChIInChI=1S/C18H14FN5O2S/c1-11-5-4-6-12(9-11)16-21-22-18-24(16)23-17(27-18)20-15(25)10-26-14-8-3-2-7-13(14)19/h2-9H,10H2,1H3,(H,20,23,25)
InChIKeyZMPHXNVQFUZPSH-UHFFFAOYSA-N
XLogP3.32
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(2-fluorophenoxy)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide
CID 32178888
6-(Phenoxymethyl)-3-phenyl(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazole
CID 339568
US10730865, Example 4
CID 132059857
2-(4-((Z)-(2-(4-Methoxyphenyl)-6-oxo(1,3)thiazolo(3,2-B)(1,2,4)triazol-5(6H)-ylidene)methyl)phenoxy)acetamide
CID 5939597
6-[(4-Fluorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666057
6-(4-Ethoxyphenyl)-3-(4-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228943
N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-phenoxyacetamide
CID 9246778
2-(4-fluorophenoxy)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]propanamide
CID 16014666
2-(4-fluorophenoxy)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]butanamide
CID 16014670
3-(2-Fluorophenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
CID 44592577
3-(4-Fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1816917
6-[(4-Fluorophenoxy)methyl]-3-(4-methoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4870433

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide (CID 22517945) is 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide is Cc1cccc(-c2nnc3sc(NC(=O)COc4ccccc4F)nn23)c1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide?
The InChIKey is ZMPHXNVQFUZPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-11-5-4-6-12(9-11)16-21-22-18-24(16)23-17(27-18)20-15(25)10-26-14-8-3-2-7-13(14)19/h2-9H,10H2,1H3,(H,20,23,25).
What are the key properties of 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide?
2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide has a molecular weight of 383.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide is sourced from PubChem (CID 22517945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).