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

C21H21FN6O3 — CID 36748580

IUPAC2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H21FN6O3/c22-18-5-1-16(2-6-18)13-20(29)26-11-9-25(10-12-26)15-27-14-23-21(24-27)17-3-7-19(8-4-17)28(30)31/h1-8,14H,9-13,15H2
InChIKeyGVPWMSVLBLPNKH-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.34
Rot. Bonds6

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

2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 36748580) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone
PubChem CID36748580
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H21FN6O3/c22-18-5-1-16(2-6-18)13-20(29)26-11-9-25(10-12-26)15-27-14-23-21(24-27)17-3-7-19(8-4-17)28(30)31/h1-8,14H,9-13,15H2
InChIKeyGVPWMSVLBLPNKH-UHFFFAOYSA-N
XLogP2.34
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.34
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 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone (CID 36748580) is 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is GVPWMSVLBLPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c22-18-5-1-16(2-6-18)13-20(29)26-11-9-25(10-12-26)15-27-14-23-21(24-27)17-3-7-19(8-4-17)28(30)31/h1-8,14H,9-13,15H2.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 424.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 36748580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).