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

C16H24Cl6N6O2 — CID 90664365

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C16H20Cl2N6O2.4ClH/c17-14-3-2-13(10-15(14)18)11-22-8-6-21(7-9-22)4-1-5-23-12-19-16(20-23)24(25)26;;;;/h2-3,10,12H,1,4-9,11H2;4*1H
InChIKeyKGDQSDVZOFHJRD-UHFFFAOYSA-N
MW545.13 g/mol
LogP4.39
Rot. Bonds7

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

1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride (PubChem CID 90664365) has the molecular formula C16H24Cl6N6O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
PubChem CID90664365
Molecular FormulaC16H24Cl6N6O2
Molecular Weight545.13 g/mol
Exact Mass542.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C16H20Cl2N6O2.4ClH/c17-14-3-2-13(10-15(14)18)11-22-8-6-21(7-9-22)4-1-5-23-12-19-16(20-23)24(25)26;;;;/h2-3,10,12H,1,4-9,11H2;4*1H
InChIKeyKGDQSDVZOFHJRD-UHFFFAOYSA-N
XLogP4.39
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride (CID 90664365) is 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride is Cl.Cl.Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
The InChIKey is KGDQSDVZOFHJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6O2.4ClH/c17-14-3-2-13(10-15(14)18)11-22-8-6-21(7-9-22)4-1-5-23-12-19-16(20-23)24(25)26;;;;/h2-3,10,12H,1,4-9,11H2;4*1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride?
1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride has a molecular weight of 545.13 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride is sourced from PubChem (CID 90664365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).