6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C14H11BrN6S — CID 1402850

IUPAC6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)n[nH]1
InChIInChI=1S/C14H11BrN6S/c1-8-6-11(17-16-8)13-18-19-14-21(13)20-12(7-22-14)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H,16,17)
InChIKeyPIYRAEYXBCCVLW-UHFFFAOYSA-N
MW375.26 g/mol
LogP3.10
Rot. Bonds2

About 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1402850) has the molecular formula C14H11BrN6S and a molecular weight of 375.26 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1402850
Molecular FormulaC14H11BrN6S
Molecular Weight375.26 g/mol
Exact Mass373.99
IUPAC Name6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)n[nH]1
InChIInChI=1S/C14H11BrN6S/c1-8-6-11(17-16-8)13-18-19-14-21(13)20-12(7-22-14)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H,16,17)
InChIKeyPIYRAEYXBCCVLW-UHFFFAOYSA-N
XLogP3.10
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1402850) is 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)n[nH]1.
What is the InChIKey of 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is PIYRAEYXBCCVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN6S/c1-8-6-11(17-16-8)13-18-19-14-21(13)20-12(7-22-14)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 375.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1402850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).