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

C17H23Cl2F3N6O2 — CID 46182088

IUPAC1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C17H21F3N6O2.2ClH/c18-17(19,20)15-4-2-14(3-5-15)12-24-10-8-23(9-11-24)6-1-7-25-13-21-16(22-25)26(27)28;;/h2-5,13H,1,6-12H2;2*1H
InChIKeyRQQYIJLAJMCDKB-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.26
Rot. Bonds7

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

1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 46182088) has the molecular formula C17H23Cl2F3N6O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID46182088
Molecular FormulaC17H23Cl2F3N6O2
Molecular Weight471.31 g/mol
Exact Mass470.12
IUPAC Name1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C17H21F3N6O2.2ClH/c18-17(19,20)15-4-2-14(3-5-15)12-24-10-8-23(9-11-24)6-1-7-25-13-21-16(22-25)26(27)28;;/h2-5,13H,1,6-12H2;2*1H
InChIKeyRQQYIJLAJMCDKB-UHFFFAOYSA-N
XLogP3.26
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.26
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-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (CID 46182088) is 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is RQQYIJLAJMCDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2.2ClH/c18-17(19,20)15-4-2-14(3-5-15)12-24-10-8-23(9-11-24)6-1-7-25-13-21-16(22-25)26(27)28;;/h2-5,13H,1,6-12H2;2*1H.
What are the key properties of 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 471.31 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 46182088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).