1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine

C20H21FN6O2 — CID 36695430

IUPAC1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCN(Cc4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C20H21FN6O2/c21-19-4-2-1-3-17(19)13-24-9-11-25(12-10-24)15-26-14-22-20(23-26)16-5-7-18(8-6-16)27(28)29/h1-8,14H,9-13,15H2
InChIKeyDUSLPEDJKGVUQR-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.77
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine

1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine (PubChem CID 36695430) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
PubChem CID36695430
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCN(Cc4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C20H21FN6O2/c21-19-4-2-1-3-17(19)13-24-9-11-25(12-10-24)15-26-14-22-20(23-26)16-5-7-18(8-6-16)27(28)29/h1-8,14H,9-13,15H2
InChIKeyDUSLPEDJKGVUQR-UHFFFAOYSA-N
XLogP2.77
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.77
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-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine (CID 36695430) is 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine is O=[N+]([O-])c1ccc(-c2ncn(CN3CCN(Cc4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
The InChIKey is DUSLPEDJKGVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-19-4-2-1-3-17(19)13-24-9-11-25(12-10-24)15-26-14-22-20(23-26)16-5-7-18(8-6-16)27(28)29/h1-8,14H,9-13,15H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine has a molecular weight of 396.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine is sourced from PubChem (CID 36695430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).