3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H14F2N4O2S — CID 29133906

IUPAC3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)c(OC)c1
InChIInChI=1S/C18H14F2N4O2S/c1-25-13-3-4-14(15(9-13)26-2)17-23-24-16(21-22-18(24)27-17)7-10-5-11(19)8-12(20)6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyYAXXODPVJMJHIO-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.74
Rot. Bonds5

About 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 29133906) has the molecular formula C18H14F2N4O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID29133906
Molecular FormulaC18H14F2N4O2S
Molecular Weight388.40 g/mol
Exact Mass388.08
IUPAC Name3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)c(OC)c1
InChIInChI=1S/C18H14F2N4O2S/c1-25-13-3-4-14(15(9-13)26-2)17-23-24-16(21-22-18(24)27-17)7-10-5-11(19)8-12(20)6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyYAXXODPVJMJHIO-UHFFFAOYSA-N
XLogP3.74
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 29133906) is 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)c(OC)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YAXXODPVJMJHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S/c1-25-13-3-4-14(15(9-13)26-2)17-23-24-16(21-22-18(24)27-17)7-10-5-11(19)8-12(20)6-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 388.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 29133906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).