2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione

C11H8BrN5S — CID 10663598

IUPAC2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione
SMILESCn1cnc2nc(-c3ccc(Br)cc3)nn2c1=S
InChIInChI=1S/C11H8BrN5S/c1-16-6-13-10-14-9(15-17(10)11(16)18)7-2-4-8(12)5-3-7/h2-6H,1H3
InChIKeyRXZBGYCXOFZZKV-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.62
Rot. Bonds1

About 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione

2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione (PubChem CID 10663598) has the molecular formula C11H8BrN5S and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione
PubChem CID10663598
Molecular FormulaC11H8BrN5S
Molecular Weight322.19 g/mol
Exact Mass320.97
IUPAC Name2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione
SMILESCn1cnc2nc(-c3ccc(Br)cc3)nn2c1=S
InChIInChI=1S/C11H8BrN5S/c1-16-6-13-10-14-9(15-17(10)11(16)18)7-2-4-8(12)5-3-7/h2-6H,1H3
InChIKeyRXZBGYCXOFZZKV-UHFFFAOYSA-N
XLogP2.62
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
The IUPAC name of 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione (CID 10663598) is 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione.
What is the SMILES notation for 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
The canonical SMILES for 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione is Cn1cnc2nc(-c3ccc(Br)cc3)nn2c1=S.
What is the InChIKey of 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
The InChIKey is RXZBGYCXOFZZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5S/c1-16-6-13-10-14-9(15-17(10)11(16)18)7-2-4-8(12)5-3-7/h2-6H,1H3.
What are the key properties of 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione has a molecular weight of 322.19 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione is sourced from PubChem (CID 10663598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).