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

C16H21Cl2F3N6O2 — CID 56655652

IUPAC1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C16H19F3N6O2.2ClH/c17-16(18,19)13-2-4-14(5-3-13)23-10-8-22(9-11-23)6-1-7-24-12-20-15(21-24)25(26)27;;/h2-5,12H,1,6-11H2;2*1H
InChIKeyKBGFRYZQNWMJML-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.26
Rot. Bonds6

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

1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride (PubChem CID 56655652) has the molecular formula C16H21Cl2F3N6O2 and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
PubChem CID56655652
Molecular FormulaC16H21Cl2F3N6O2
Molecular Weight457.28 g/mol
Exact Mass456.11
IUPAC Name1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C16H19F3N6O2.2ClH/c17-16(18,19)13-2-4-14(5-3-13)23-10-8-22(9-11-23)6-1-7-24-12-20-15(21-24)25(26)27;;/h2-5,12H,1,6-11H2;2*1H
InChIKeyKBGFRYZQNWMJML-UHFFFAOYSA-N
XLogP3.26
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
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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Related Compounds

1-(4-Nitrobenzyl)-1H-1,2,4-triazole
CID 6482000
1-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 46182088
1-[4-(3-Nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 56655650
1-(4-Methylphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204370
2-[4-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]piperazin-1-yl]benzonitrile;dihydrochloride
CID 72204374
1-[2-(4-Nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine
CID 73357170
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 122195186
1-[4-[(E)-2-nitroethenyl]phenyl]-1,2,4-triazole
CID 137727788
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195187
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 162534606
7-nitro-1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-3,4-dihydro-2H-quinoline
CID 178298933
7-nitro-1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-2H-quinoline
CID 178299840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride (CID 56655652) is 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(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]piperazine;dihydrochloride?
The InChIKey is KBGFRYZQNWMJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2.2ClH/c17-16(18,19)13-2-4-14(5-3-13)23-10-8-22(9-11-23)6-1-7-24-12-20-15(21-24)25(26)27;;/h2-5,12H,1,6-11H2;2*1H.
What are the key properties of 1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride?
1-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride has a molecular weight of 457.28 g/mol, XLogP of 3.26, 6 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]piperazine;dihydrochloride is sourced from PubChem (CID 56655652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).