3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H12FN7OS — CID 666068

IUPAC3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H12FN7OS/c18-11-5-7-12(8-6-11)26-10-16-22-25-15(20-21-17(25)27-16)9-24-14-4-2-1-3-13(14)19-23-24/h1-8H,9-10H2
InChIKeySJOIFJAVYLIPML-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.70
Rot. Bonds5

About 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666068) has the molecular formula C17H12FN7OS and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666068
Molecular FormulaC17H12FN7OS
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H12FN7OS/c18-11-5-7-12(8-6-11)26-10-16-22-25-15(20-21-17(25)27-16)9-24-14-4-2-1-3-13(14)19-23-24/h1-8H,9-10H2
InChIKeySJOIFJAVYLIPML-UHFFFAOYSA-N
XLogP2.70
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666068) is 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SJOIFJAVYLIPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN7OS/c18-11-5-7-12(8-6-11)26-10-16-22-25-15(20-21-17(25)27-16)9-24-14-4-2-1-3-13(14)19-23-24/h1-8H,9-10H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 381.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).