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

C20H19FN6O3 — CID 52883000

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19FN6O3/c21-16-4-6-17(7-5-16)24-8-10-25(11-9-24)19(28)13-26-14-22-20(23-26)15-2-1-3-18(12-15)27(29)30/h1-7,12,14H,8-11,13H2
InChIKeyVTAGQUYSQOJRFK-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.34
Rot. Bonds5

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

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 52883000) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID52883000
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19FN6O3/c21-16-4-6-17(7-5-16)24-8-10-25(11-9-24)19(28)13-26-14-22-20(23-26)15-2-1-3-18(12-15)27(29)30/h1-7,12,14H,8-11,13H2
InChIKeyVTAGQUYSQOJRFK-UHFFFAOYSA-N
XLogP2.34
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
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 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (CID 52883000) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is VTAGQUYSQOJRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c21-16-4-6-17(7-5-16)24-8-10-25(11-9-24)19(28)13-26-14-22-20(23-26)15-2-1-3-18(12-15)27(29)30/h1-7,12,14H,8-11,13H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 410.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 52883000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).