3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15FN4OS — CID 16766996

IUPAC3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCOc1ccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)cc1
InChIInChI=1S/C18H15FN4OS/c1-2-10-24-15-8-6-12(7-9-15)17-22-23-16(20-21-18(23)25-17)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3
InChIKeyQZKZKWSTXFECME-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.45
Rot. Bonds5

About 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16766996) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16766996
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCOc1ccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)cc1
InChIInChI=1S/C18H15FN4OS/c1-2-10-24-15-8-6-12(7-9-15)17-22-23-16(20-21-18(23)25-17)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3
InChIKeyQZKZKWSTXFECME-UHFFFAOYSA-N
XLogP4.45
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45492735
6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 934396
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24824887
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531
6-(3-bromophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840636
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide
CID 5222492
3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 18874581
6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxamide
CID 50896027
3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16766996) is 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCOc1ccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QZKZKWSTXFECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-2-10-24-15-8-6-12(7-9-15)17-22-23-16(20-21-18(23)25-17)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16766996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).