5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine

C10H8BrN3S — CID 3053041

IUPAC5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C10H8BrN3S/c1-15-10-13-9(6-12-14-10)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyOQIKZKFDJPUHKU-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.02
Rot. Bonds2

About 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine

5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3053041) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID3053041
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C10H8BrN3S/c1-15-10-13-9(6-12-14-10)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyOQIKZKFDJPUHKU-UHFFFAOYSA-N
XLogP3.02
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine (CID 3053041) is 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine is CSc1nncc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is OQIKZKFDJPUHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c1-15-10-13-9(6-12-14-10)7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine?
5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 282.17 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3053041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).