1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride

C15H22Cl6N6O2 — CID 90665118

IUPAC1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C15H18Cl2N6O2.4ClH/c16-13-3-2-12(10-14(13)17)21-8-6-20(7-9-21)4-1-5-22-11-18-15(19-22)23(24)25;;;;/h2-3,10-11H,1,4-9H2;4*1H
InChIKeyXCITUBOOGMBMSJ-UHFFFAOYSA-N
MW531.10 g/mol
LogP4.39
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride

1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride (PubChem CID 90665118) has the molecular formula C15H22Cl6N6O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
PubChem CID90665118
Molecular FormulaC15H22Cl6N6O2
Molecular Weight531.10 g/mol
Exact Mass527.99
IUPAC Name1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C15H18Cl2N6O2.4ClH/c16-13-3-2-12(10-14(13)17)21-8-6-20(7-9-21)4-1-5-22-11-18-15(19-22)23(24)25;;;;/h2-3,10-11H,1,4-9H2;4*1H
InChIKeyXCITUBOOGMBMSJ-UHFFFAOYSA-N
XLogP4.39
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.10
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757113
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195185
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 48737858
N-(3,4-dichlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 804065
1-(3,4-Dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine
CID 72204369
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 20142430
1-(3-Chlorophenyl)-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine
CID 20188810
1-(4-chlorophenyl)-4-[(1S,3S)-3-(1,2,4-triazol-1-yl)cyclopentyl]piperazine
CID 44468829
4-(3-Chlorophenyl)-1-ethyl-2-[3-(1,2,4-triazol-1-yl)propyl]piperazine
CID 140387479
1-(4-Chlorophenyl)-4-[3-(1,2,4-triazol-1-yl)cyclopentyl]piperazine
CID 142700481
1-(3-Chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
CID 3294025
4-(3-Chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium
CID 19691193

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride (CID 90665118) is 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride is Cl.Cl.Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
The InChIKey is XCITUBOOGMBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N6O2.4ClH/c16-13-3-2-12(10-14(13)17)21-8-6-20(7-9-21)4-1-5-22-11-18-15(19-22)23(24)25;;;;/h2-3,10-11H,1,4-9H2;4*1H.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride has a molecular weight of 531.10 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride is sourced from PubChem (CID 90665118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).