1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione

C17H12N4O4 — CID 56958684

IUPAC1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccccc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4/c22-16(13-6-8-14(9-7-13)21(24)25)17(23)15-11-20(19-18-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyJDLUJPIMEHGPQV-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.30
Rot. Bonds6

About 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione

1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione (PubChem CID 56958684) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
PubChem CID56958684
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccccc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4/c22-16(13-6-8-14(9-7-13)21(24)25)17(23)15-11-20(19-18-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyJDLUJPIMEHGPQV-UHFFFAOYSA-N
XLogP2.30
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione (CID 56958684) is 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione is O=C(C(=O)c1cn(Cc2ccccc2)nn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
The InChIKey is JDLUJPIMEHGPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c22-16(13-6-8-14(9-7-13)21(24)25)17(23)15-11-20(19-18-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione has a molecular weight of 336.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 56958684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).