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

C18H23F3N6O2 — CID 56655651

IUPAC1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H23F3N6O2/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
InChIKeyOZWROCGVSBCCDG-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.80
Rot. Bonds8

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

1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 56655651) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID56655651
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H23F3N6O2/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
InChIKeyOZWROCGVSBCCDG-UHFFFAOYSA-N
XLogP2.80
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.80
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?
The IUPAC name of 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 56655651) is 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is 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?
The InChIKey is OZWROCGVSBCCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/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.
What are the key properties of 1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 412.42 g/mol, XLogP of 2.80, 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 is sourced from PubChem (CID 56655651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).