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

C16H11BrN4S — CID 2214572

IUPAC3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1
InChIInChI=1S/C16H11BrN4S/c17-13-8-4-7-12(10-13)15-20-21-14(18-19-16(21)22-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyBQFVZVVVBKLZNF-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.21
Rot. Bonds3

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

3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2214572) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2214572
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1
InChIInChI=1S/C16H11BrN4S/c17-13-8-4-7-12(10-13)15-20-21-14(18-19-16(21)22-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyBQFVZVVVBKLZNF-UHFFFAOYSA-N
XLogP4.21
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2214572) is 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1.
What is the InChIKey of 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BQFVZVVVBKLZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-13-8-4-7-12(10-13)15-20-21-14(18-19-16(21)22-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 371.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2214572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).