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

C18H24IN5O2 — CID 54589053

IUPAC2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ccc([120I])cc3)CC2)c1=O
InChIInChI=1S/C18H24IN5O2/c1-21-17(25)14-20-24(18(21)26)9-3-2-8-22-10-12-23(13-11-22)16-6-4-15(19)5-7-16/h4-7,14H,2-3,8-13H2,1H3/i19-7
InChIKeyLQNJXFPHBLYRNQ-FEMJQJFASA-N
MW462.33 g/mol
LogP1.15
Rot. Bonds6

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

2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 54589053) has the molecular formula C18H24IN5O2 and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID54589053
Molecular FormulaC18H24IN5O2
Molecular Weight462.33 g/mol
Exact Mass462.10
IUPAC Name2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ccc([120I])cc3)CC2)c1=O
InChIInChI=1S/C18H24IN5O2/c1-21-17(25)14-20-24(18(21)26)9-3-2-8-22-10-12-23(13-11-22)16-6-4-15(19)5-7-16/h4-7,14H,2-3,8-13H2,1H3/i19-7
InChIKeyLQNJXFPHBLYRNQ-FEMJQJFASA-N
XLogP1.15
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 54589093
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
4-methyl-2-[4-[4-(2H-pyrimidin-1-yl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 67624195
4-amino-5-ethenyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one
CID 44596437
2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780419
2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114394284
4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 143272452
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
2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 71295702
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
3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 13320378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 54589053) is 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCN2CCN(c3ccc([120I])cc3)CC2)c1=O.
What is the InChIKey of 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is LQNJXFPHBLYRNQ-FEMJQJFASA-N. The full InChI is InChI=1S/C18H24IN5O2/c1-21-17(25)14-20-24(18(21)26)9-3-2-8-22-10-12-23(13-11-22)16-6-4-15(19)5-7-16/h4-7,14H,2-3,8-13H2,1H3/i19-7.
What are the key properties of 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 462.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 54589053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).