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

C13H13BrN4O2S — CID 135508706

IUPACN-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Br)cc1-c1nnc(SC)[nH]c1=O
InChIInChI=1S/C13H13BrN4O2S/c1-3-10(19)15-9-5-4-7(14)6-8(9)11-12(20)16-13(21-2)18-17-11/h4-6H,3H2,1-2H3,(H,15,19)(H,16,18,20)
InChIKeyJGSQTBFBMSEGAJ-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.66
Rot. Bonds4

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

N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide (PubChem CID 135508706) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide
PubChem CID135508706
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC NameN-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Br)cc1-c1nnc(SC)[nH]c1=O
InChIInChI=1S/C13H13BrN4O2S/c1-3-10(19)15-9-5-4-7(14)6-8(9)11-12(20)16-13(21-2)18-17-11/h4-6H,3H2,1-2H3,(H,15,19)(H,16,18,20)
InChIKeyJGSQTBFBMSEGAJ-UHFFFAOYSA-N
XLogP2.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.66
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]propanamide?
The IUPAC name of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide (CID 135508706) is N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The canonical SMILES for N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide is CCC(=O)Nc1ccc(Br)cc1-c1nnc(SC)[nH]c1=O.
What is the InChIKey of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The InChIKey is JGSQTBFBMSEGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c1-3-10(19)15-9-5-4-7(14)6-8(9)11-12(20)16-13(21-2)18-17-11/h4-6H,3H2,1-2H3,(H,15,19)(H,16,18,20).
What are the key properties of N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
N-[4-bromo-2-(3-methylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide has a molecular weight of 369.24 g/mol, XLogP of 2.66, 4 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]propanamide is sourced from PubChem (CID 135508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).