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

C18H13N7O2S — CID 2971957

IUPAC3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2
InChIInChI=1S/C18H13N7O2S/c1-2-6-12-11(5-1)19-23-24(12)9-16-20-21-18-25(16)22-17(28-18)15-10-26-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2
InChIKeyJWQQOJJCZPLJLG-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.49
Rot. Bonds3

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

3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2971957) has the molecular formula C18H13N7O2S and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2971957
Molecular FormulaC18H13N7O2S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2
InChIInChI=1S/C18H13N7O2S/c1-2-6-12-11(5-1)19-23-24(12)9-16-20-21-18-25(16)22-17(28-18)15-10-26-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2
InChIKeyJWQQOJJCZPLJLG-UHFFFAOYSA-N
XLogP2.49
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2971957) is 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JWQQOJJCZPLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O2S/c1-2-6-12-11(5-1)19-23-24(12)9-16-20-21-18-25(16)22-17(28-18)15-10-26-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 391.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2971957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).