3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H10BrN5OS — CID 25239882

IUPAC3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C15H10BrN5OS/c16-11-1-3-12(4-2-11)22-9-13-18-19-15-21(13)20-14(23-15)10-5-7-17-8-6-10/h1-8H,9H2
InChIKeyPDUSPCPFTBYVBS-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25239882) has the molecular formula C15H10BrN5OS and a molecular weight of 388.25 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25239882
Molecular FormulaC15H10BrN5OS
Molecular Weight388.25 g/mol
Exact Mass386.98
IUPAC Name3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C15H10BrN5OS/c16-11-1-3-12(4-2-11)22-9-13-18-19-15-21(13)20-14(23-15)10-5-7-17-8-6-10/h1-8H,9H2
InChIKeyPDUSPCPFTBYVBS-UHFFFAOYSA-N
XLogP3.59
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25239882) is 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PDUSPCPFTBYVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5OS/c16-11-1-3-12(4-2-11)22-9-13-18-19-15-21(13)20-14(23-15)10-5-7-17-8-6-10/h1-8H,9H2.
What are the key properties of 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 388.25 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25239882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).