1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

C18H25Cl2F3N6O2 — CID 56655650

IUPAC1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H23F3N6O2.2ClH/c19-18(20,21)16-5-3-15(4-6-16)13-25-11-9-24(10-12-25)7-1-2-8-26-14-22-17(23-26)27(28)29;;/h3-6,14H,1-2,7-13H2;2*1H
InChIKeyKOMBIXMTXJZLIS-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.65
Rot. Bonds8

About 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 56655650) has the molecular formula C18H25Cl2F3N6O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID56655650
Molecular FormulaC18H25Cl2F3N6O2
Molecular Weight485.34 g/mol
Exact Mass484.14
IUPAC Name1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H23F3N6O2.2ClH/c19-18(20,21)16-5-3-15(4-6-16)13-25-11-9-24(10-12-25)7-1-2-8-26-14-22-17(23-26)27(28)29;;/h3-6,14H,1-2,7-13H2;2*1H
InChIKeyKOMBIXMTXJZLIS-UHFFFAOYSA-N
XLogP3.65
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (CID 56655650) is 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is KOMBIXMTXJZLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2.2ClH/c19-18(20,21)16-5-3-15(4-6-16)13-25-11-9-24(10-12-25)7-1-2-8-26-14-22-17(23-26)27(28)29;;/h3-6,14H,1-2,7-13H2;2*1H.
What are the key properties of 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 485.34 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 56655650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).