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

C17H13BrN4S2 — CID 25267121

IUPAC6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(Cc2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
InChIInChI=1S/C17H13BrN4S2/c1-23-14-8-2-11(3-9-14)10-15-19-20-17-22(15)21-16(24-17)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyXRYIBOWUHYOKCZ-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.93
Rot. Bonds4

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

6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25267121) has the molecular formula C17H13BrN4S2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25267121
Molecular FormulaC17H13BrN4S2
Molecular Weight417.36 g/mol
Exact Mass415.98
IUPAC Name6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(Cc2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
InChIInChI=1S/C17H13BrN4S2/c1-23-14-8-2-11(3-9-14)10-15-19-20-17-22(15)21-16(24-17)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyXRYIBOWUHYOKCZ-UHFFFAOYSA-N
XLogP4.93
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25267121) is 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CSc1ccc(Cc2nnc3sc(-c4ccc(Br)cc4)nn23)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XRYIBOWUHYOKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4S2/c1-23-14-8-2-11(3-9-14)10-15-19-20-17-22(15)21-16(24-17)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 417.36 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[(4-methylsulfanylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25267121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).