6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H13BrN4S — CID 5234494

IUPAC6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc1
InChIInChI=1S/C17H13BrN4S/c1-11-5-7-12(8-6-11)16-19-20-17-22(16)21-15(10-23-17)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3
InChIKeySHHGYLJVQVXVIT-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.37
Rot. Bonds2

About 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 5234494) has the molecular formula C17H13BrN4S and a molecular weight of 385.29 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID5234494
Molecular FormulaC17H13BrN4S
Molecular Weight385.29 g/mol
Exact Mass384.00
IUPAC Name6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc1
InChIInChI=1S/C17H13BrN4S/c1-11-5-7-12(8-6-11)16-19-20-17-22(16)21-15(10-23-17)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3
InChIKeySHHGYLJVQVXVIT-UHFFFAOYSA-N
XLogP4.37
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 5234494) is 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc1.
What is the InChIKey of 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is SHHGYLJVQVXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4S/c1-11-5-7-12(8-6-11)16-19-20-17-22(16)21-15(10-23-17)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3.
What are the key properties of 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 385.29 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 5234494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).