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

C18H15FN4O2S — CID 985736

IUPAC6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(Cc4ccc(F)cc4)nnc3s2)c1OC
InChIInChI=1S/C18H15FN4O2S/c1-24-14-5-3-4-13(16(14)25-2)17-22-23-15(20-21-18(23)26-17)10-11-6-8-12(19)9-7-11/h3-9H,10H2,1-2H3
InChIKeyGDNOGPCTHXMNKR-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.60
Rot. Bonds5

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

6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985736) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985736
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(Cc4ccc(F)cc4)nnc3s2)c1OC
InChIInChI=1S/C18H15FN4O2S/c1-24-14-5-3-4-13(16(14)25-2)17-22-23-15(20-21-18(23)26-17)10-11-6-8-12(19)9-7-11/h3-9H,10H2,1-2H3
InChIKeyGDNOGPCTHXMNKR-UHFFFAOYSA-N
XLogP3.60
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985736) is 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nn3c(Cc4ccc(F)cc4)nnc3s2)c1OC.
What is the InChIKey of 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GDNOGPCTHXMNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-24-14-5-3-4-13(16(14)25-2)17-22-23-15(20-21-18(23)26-17)10-11-6-8-12(19)9-7-11/h3-9H,10H2,1-2H3.
What are the key properties of 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).