N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide

C12H11BrN4O2S — CID 135436890

IUPACN-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C12H11BrN4O2S/c1-6(18)14-9-4-3-7(13)5-8(9)10-11(19)15-12(20-2)17-16-10/h3-5H,1-2H3,(H,14,18)(H,15,17,19)
InChIKeyREIFEIFMBGAFQB-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.27
Rot. Bonds3

About N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide

N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135436890) has the molecular formula C12H11BrN4O2S and a molecular weight of 355.22 g/mol. Its IUPAC name is N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135436890
Molecular FormulaC12H11BrN4O2S
Molecular Weight355.22 g/mol
Exact Mass353.98
IUPAC NameN-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C12H11BrN4O2S/c1-6(18)14-9-4-3-7(13)5-8(9)10-11(19)15-12(20-2)17-16-10/h3-5H,1-2H3,(H,14,18)(H,15,17,19)
InChIKeyREIFEIFMBGAFQB-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135436890) is N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is CSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1.
What is the InChIKey of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is REIFEIFMBGAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2S/c1-6(18)14-9-4-3-7(13)5-8(9)10-11(19)15-12(20-2)17-16-10/h3-5H,1-2H3,(H,14,18)(H,15,17,19).
What are the key properties of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 355.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135436890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).