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

C14H9N7OS — CID 666827

IUPAC3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C14H9N7OS/c1-2-5-10-9(4-1)15-19-20(10)8-12-16-17-14-21(12)18-13(23-14)11-6-3-7-22-11/h1-7H,8H2
InChIKeyVZRYKLKCXHAEOC-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.24
Rot. Bonds3

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

3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666827) has the molecular formula C14H9N7OS and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666827
Molecular FormulaC14H9N7OS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIInChI=1S/C14H9N7OS/c1-2-5-10-9(4-1)15-19-20(10)8-12-16-17-14-21(12)18-13(23-14)11-6-3-7-22-11/h1-7H,8H2
InChIKeyVZRYKLKCXHAEOC-UHFFFAOYSA-N
XLogP2.24
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666827) is 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VZRYKLKCXHAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7OS/c1-2-5-10-9(4-1)15-19-20(10)8-12-16-17-14-21(12)18-13(23-14)11-6-3-7-22-11/h1-7H,8H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 323.34 g/mol, XLogP of 2.24, 3 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-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).