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

C13H13BrN4O2S — CID 135439709

IUPACN-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C13H13BrN4O2S/c1-3-21-13-16-12(20)11(17-18-13)9-6-8(14)4-5-10(9)15-7(2)19/h4-6H,3H2,1-2H3,(H,15,19)(H,16,18,20)
InChIKeyQGOATAHJNSMKPS-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.66
Rot. Bonds4

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

N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135439709) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135439709
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC NameN-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C13H13BrN4O2S/c1-3-21-13-16-12(20)11(17-18-13)9-6-8(14)4-5-10(9)15-7(2)19/h4-6H,3H2,1-2H3,(H,15,19)(H,16,18,20)
InChIKeyQGOATAHJNSMKPS-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-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135439709) is N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is CCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1.
What is the InChIKey of N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is QGOATAHJNSMKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c1-3-21-13-16-12(20)11(17-18-13)9-6-8(14)4-5-10(9)15-7(2)19/h4-6H,3H2,1-2H3,(H,15,19)(H,16,18,20).
What are the key properties of N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[4-bromo-2-(3-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide 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-ethylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135439709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).