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2-(4-Chloro-butyl)-6-methyl-2H-[1,2,4]triazine-3,5-dione

HCID 59614492
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1nn(CCCCCl)c(=O)[nH]c1=O
InChIKey
UAEMSIMZLHHDBP-UHFFFAOYSA-N
Molecular formula
C8H12ClN3O2
Average molar mass
217.65 g/mol
Monoisotopic mass
217.0618043

Names & identifiers

Preferred name
2-(4-Chloro-butyl)-6-methyl-2H-[1,2,4]triazine-3,5-dione
IUPAC
2-(4-chlorobutyl)-6-methyl-1,2,4-triazine-3,5-dione

Names & synonyms

SCHEMBL2721142UAEMSIMZLHHDBP-UHFFFAOYSA-N2-(4-Chloro-butyl)-6-methyl-2H-[1,2,4]triazine-3,5-dione

Database identifiers

PubChem CID
59614492

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
61.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
14
Formal charge
0
Complexity
278

Related reactions

6 records
New reaction record
HRID 453646 reaction equation
HRID 453646As productuspto-grants-2013_07
HRID 453651 reaction equation
HRID 453651As reactantuspto-grants-2013_07
HRID 453652 reaction equation
HRID 453652As reactantuspto-grants-2013_07
HRID 822377 reaction equation
HRID 822377As reactantTest data from https://doi.org/10.1039/C8SC04228D
HRID 1547192 reaction equation
HRID 1547192As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 2130005 reaction equation
HRID 2130005As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes