2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

C18H24BrN5O2 — CID 54589093

IUPAC2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ccccc3[75Br])CC2)c1=O
InChIInChI=1S/C18H24BrN5O2/c1-21-17(25)14-20-24(18(21)26)9-5-4-8-22-10-12-23(13-11-22)16-7-3-2-6-15(16)19/h2-3,6-7,14H,4-5,8-13H2,1H3/i19-5
InChIKeyQFSAELHTAGKUGW-LEUOVXKRSA-N
MW417.35 g/mol
LogP1.31
Rot. Bonds6

About 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 54589093) has the molecular formula C18H24BrN5O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID54589093
Molecular FormulaC18H24BrN5O2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ccccc3[75Br])CC2)c1=O
InChIInChI=1S/C18H24BrN5O2/c1-21-17(25)14-20-24(18(21)26)9-5-4-8-22-10-12-23(13-11-22)16-7-3-2-6-15(16)19/h2-3,6-7,14H,4-5,8-13H2,1H3/i19-5
InChIKeyQFSAELHTAGKUGW-LEUOVXKRSA-N
XLogP1.31
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 54589053
2-[4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 71294258
2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 71294040
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780418
4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 67624195
1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione;2-[4-[4-(6-(18F)fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 157062402
4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
CID 15549348
4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 71294142
ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 143272448
1,3-dimethyl-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 19012064
5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide
CID 123618863
4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
CID 44586439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 54589093) is 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3[75Br])CC2)c1=O.
What is the InChIKey of 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is QFSAELHTAGKUGW-LEUOVXKRSA-N. The full InChI is InChI=1S/C18H24BrN5O2/c1-21-17(25)14-20-24(18(21)26)9-5-4-8-22-10-12-23(13-11-22)16-7-3-2-6-15(16)19/h2-3,6-7,14H,4-5,8-13H2,1H3/i19-5.
What are the key properties of 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 417.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 54589093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).