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

C12H13BrN4O2S — CID 56688664

IUPACN-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide
SMILESCSC1=NC(c2cc(Br)ccc2NC(C)=O)C(=O)NN1
InChIInChI=1S/C12H13BrN4O2S/c1-6(18)14-9-4-3-7(13)5-8(9)10-11(19)16-17-12(15-10)20-2/h3-5,10H,1-2H3,(H,14,18)(H,15,17)(H,16,19)
InChIKeyLPUCSYUJYLSKFJ-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.80
Rot. Bonds2

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

N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide (PubChem CID 56688664) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide
PubChem CID56688664
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC NameN-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide
SMILESCSC1=NC(c2cc(Br)ccc2NC(C)=O)C(=O)NN1
InChIInChI=1S/C12H13BrN4O2S/c1-6(18)14-9-4-3-7(13)5-8(9)10-11(19)16-17-12(15-10)20-2/h3-5,10H,1-2H3,(H,14,18)(H,15,17)(H,16,19)
InChIKeyLPUCSYUJYLSKFJ-UHFFFAOYSA-N
XLogP1.80
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]acetamide
CID 113050148
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2-amino-4-bromophenol;N-(5-bromo-2-hydroxyphenyl)acetamide
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N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
N'-(3-acetamidophenyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108526648
N-(8-acetamido-4,5-dibromo-9,10-dioxoanthracen-1-yl)acetamide
CID 4183383
potassium 2-acetamido-4-bromobenzoate
CID 170782729
N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16552781
N-(4-bromo-2-methoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 19845044

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide?
The IUPAC name of N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide (CID 56688664) is N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide?
The canonical SMILES for N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide is CSC1=NC(c2cc(Br)ccc2NC(C)=O)C(=O)NN1.
What is the InChIKey of N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide?
The InChIKey is LPUCSYUJYLSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c1-6(18)14-9-4-3-7(13)5-8(9)10-11(19)16-17-12(15-10)20-2/h3-5,10H,1-2H3,(H,14,18)(H,15,17)(H,16,19).
What are the key properties of N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide?
N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide has a molecular weight of 357.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(3-methylsulfanyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)phenyl]acetamide is sourced from PubChem (CID 56688664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).