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

C11H9BrN4OS — CID 2992258

IUPAC6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(COc3ccc(Br)cc3)nn12
InChIInChI=1S/C11H9BrN4OS/c1-7-13-14-11-16(7)15-10(18-11)6-17-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3
InChIKeyCLEXQFYFDBPHSP-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.84
Rot. Bonds3

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

6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2992258) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2992258
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(COc3ccc(Br)cc3)nn12
InChIInChI=1S/C11H9BrN4OS/c1-7-13-14-11-16(7)15-10(18-11)6-17-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3
InChIKeyCLEXQFYFDBPHSP-UHFFFAOYSA-N
XLogP2.84
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2992258) is 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(COc3ccc(Br)cc3)nn12.
What is the InChIKey of 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CLEXQFYFDBPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c1-7-13-14-11-16(7)15-10(18-11)6-17-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3.
What are the key properties of 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 325.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2992258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).