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

C17H21Cl2N5O2 — CID 139780419

IUPAC2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(CCCCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H21Cl2N5O2/c18-13-9-14(19)11-15(10-13)23-7-5-22(6-8-23)3-1-2-4-24-17(26)21-16(25)12-20-24/h9-12H,1-8H2,(H,21,25,26)
InChIKeyYJOSRQIEDYXQMJ-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.84
Rot. Bonds6

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

2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 139780419) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID139780419
Molecular FormulaC17H21Cl2N5O2
Molecular Weight398.29 g/mol
Exact Mass397.11
IUPAC Name2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(CCCCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H21Cl2N5O2/c18-13-9-14(19)11-15(10-13)23-7-5-22(6-8-23)3-1-2-4-24-17(26)21-16(25)12-20-24/h9-12H,1-8H2,(H,21,25,26)
InChIKeyYJOSRQIEDYXQMJ-UHFFFAOYSA-N
XLogP1.84
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780418
2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944048
2-[4-[4-(4-iodophenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 54589053
2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114394284
2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944054
5-(4-methylpiperazin-1-yl)-2-(5-oxohexyl)pyridazin-3-one
CID 114396148
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
CID 70275794
3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)propan-1-one;hydrochloride
CID 18545388
N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155561861
3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
CID 22097335
6-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 19012086
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 139780419) is 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is O=c1cnn(CCCCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is YJOSRQIEDYXQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2/c18-13-9-14(19)11-15(10-13)23-7-5-22(6-8-23)3-1-2-4-24-17(26)21-16(25)12-20-24/h9-12H,1-8H2,(H,21,25,26).
What are the key properties of 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 398.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 139780419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).