2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione

C17H22BrN3O2 — CID 68582474

IUPAC2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1c(=O)c(Br)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C17H22BrN3O2/c1-2-3-4-5-9-12-20-16(22)15(18)19-21(17(20)23)13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyDRSGSLQLAFSKAS-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.19
Rot. Bonds8

About 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione

2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione (PubChem CID 68582474) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
PubChem CID68582474
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1c(=O)c(Br)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C17H22BrN3O2/c1-2-3-4-5-9-12-20-16(22)15(18)19-21(17(20)23)13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyDRSGSLQLAFSKAS-UHFFFAOYSA-N
XLogP3.19
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate
CID 11307404
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827
5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
CID 142656477
ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate
CID 59298846
6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
CID 142656419
6-benzyl-5-ethyl-1,3-dipentylpyrimidine-2,4-dione
CID 142656479
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91369683
5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
CID 11254336
2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione (CID 68582474) is 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione is CCCCCCCn1c(=O)c(Br)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione?
The InChIKey is DRSGSLQLAFSKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-2-3-4-5-9-12-20-16(22)15(18)19-21(17(20)23)13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3.
What are the key properties of 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione?
2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione has a molecular weight of 380.29 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68582474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).