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

C19H17FN4O2S — CID 985748

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(Cc4ccc(F)cc4)nnc3s2)cc1OC
InChIInChI=1S/C19H17FN4O2S/c1-25-15-8-5-13(9-16(15)26-2)11-18-23-24-17(21-22-19(24)27-18)10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3
InChIKeyZINKHZBZSNJCKA-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.52
Rot. Bonds6

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985748) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985748
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(Cc4ccc(F)cc4)nnc3s2)cc1OC
InChIInChI=1S/C19H17FN4O2S/c1-25-15-8-5-13(9-16(15)26-2)11-18-23-24-17(21-22-19(24)27-18)10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3
InChIKeyZINKHZBZSNJCKA-UHFFFAOYSA-N
XLogP3.52
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985748) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(Cc4ccc(F)cc4)nnc3s2)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZINKHZBZSNJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-25-15-8-5-13(9-16(15)26-2)11-18-23-24-17(21-22-19(24)27-18)10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).