2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione

C8H12ClN3O2 — CID 69087741

IUPAC2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCC(Cl)Cn1ncc(=O)n(C)c1=O
InChIInChI=1S/C8H12ClN3O2/c1-3-6(9)5-12-8(14)11(2)7(13)4-10-12/h4,6H,3,5H2,1-2H3
InChIKeyACEKJLSMPCKMLQ-UHFFFAOYSA-N
MW217.66 g/mol
LogP-0.04
Rot. Bonds3

About 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione

2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 69087741) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID69087741
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCC(Cl)Cn1ncc(=O)n(C)c1=O
InChIInChI=1S/C8H12ClN3O2/c1-3-6(9)5-12-8(14)11(2)7(13)4-10-12/h4,6H,3,5H2,1-2H3
InChIKeyACEKJLSMPCKMLQ-UHFFFAOYSA-N
XLogP-0.04
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 69087741) is 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione is CCC(Cl)Cn1ncc(=O)n(C)c1=O.
What is the InChIKey of 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ACEKJLSMPCKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-3-6(9)5-12-8(14)11(2)7(13)4-10-12/h4,6H,3,5H2,1-2H3.
What are the key properties of 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 217.66 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobutyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 69087741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).