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

C16H10FN7S — CID 2030255

IUPAC3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C16H10FN7S/c17-11-5-3-4-10(8-11)15-21-24-14(19-20-16(24)25-15)9-23-13-7-2-1-6-12(13)18-22-23/h1-8H,9H2
InChIKeyHNYXILOYZDAKIG-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.78
Rot. Bonds3

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

3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2030255) has the molecular formula C16H10FN7S and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2030255
Molecular FormulaC16H10FN7S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C16H10FN7S/c17-11-5-3-4-10(8-11)15-21-24-14(19-20-16(24)25-15)9-23-13-7-2-1-6-12(13)18-22-23/h1-8H,9H2
InChIKeyHNYXILOYZDAKIG-UHFFFAOYSA-N
XLogP2.78
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2030255) is 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HNYXILOYZDAKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN7S/c17-11-5-3-4-10(8-11)15-21-24-14(19-20-16(24)25-15)9-23-13-7-2-1-6-12(13)18-22-23/h1-8H,9H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 351.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2030255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).