1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine

C19H20N6O2 — CID 46228600

IUPAC1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C19H20N6O2/c26-25(27)19-8-6-18(7-9-19)24-15-16(20-21-24)14-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-9,15H,10-14H2
InChIKeyJYIDRIYYIATMLZ-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.50
Rot. Bonds5

About 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine

1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine (PubChem CID 46228600) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine
PubChem CID46228600
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C19H20N6O2/c26-25(27)19-8-6-18(7-9-19)24-15-16(20-21-24)14-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-9,15H,10-14H2
InChIKeyJYIDRIYYIATMLZ-UHFFFAOYSA-N
XLogP2.50
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.50
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-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine (CID 46228600) is 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine is O=[N+]([O-])c1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1.
What is the InChIKey of 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine?
The InChIKey is JYIDRIYYIATMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c26-25(27)19-8-6-18(7-9-19)24-15-16(20-21-24)14-22-10-12-23(13-11-22)17-4-2-1-3-5-17/h1-9,15H,10-14H2.
What are the key properties of 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine?
1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine has a molecular weight of 364.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 46228600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).