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

C17H13N7S — CID 666637

IUPAC3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H13N7S/c1-2-6-12(7-3-1)10-16-21-24-15(19-20-17(24)25-16)11-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2
InChIKeyMNNKRGMSLHQOQF-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.57
Rot. Bonds4

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

3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666637) has the molecular formula C17H13N7S and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666637
Molecular FormulaC17H13N7S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C17H13N7S/c1-2-6-12(7-3-1)10-16-21-24-15(19-20-17(24)25-16)11-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2
InChIKeyMNNKRGMSLHQOQF-UHFFFAOYSA-N
XLogP2.57
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.57
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-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666637) is 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MNNKRGMSLHQOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7S/c1-2-6-12(7-3-1)10-16-21-24-15(19-20-17(24)25-16)11-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 347.41 g/mol, XLogP of 2.57, 4 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-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).