(2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone

C16H12N4O — CID 15049867

IUPAC(2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone
SMILESO=C(/C=N/n1cc(-c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C16H12N4O/c21-16(14-9-5-2-6-10-14)11-17-20-12-15(18-19-20)13-7-3-1-4-8-13/h1-12H/b17-11+
InChIKeySJUXEYNRLTUANC-GZTJUZNOSA-N
MW276.30 g/mol
LogP2.66
Rot. Bonds4

About (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone

(2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone (PubChem CID 15049867) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone.

Molecular Properties

Compound Name(2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone
PubChem CID15049867
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name(2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone
SMILESO=C(/C=N/n1cc(-c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C16H12N4O/c21-16(14-9-5-2-6-10-14)11-17-20-12-15(18-19-20)13-7-3-1-4-8-13/h1-12H/b17-11+
InChIKeySJUXEYNRLTUANC-GZTJUZNOSA-N
XLogP2.66
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone?
The IUPAC name of (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone (CID 15049867) is (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone.
What is the SMILES notation for (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone?
The canonical SMILES for (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone is O=C(/C=N/n1cc(-c2ccccc2)nn1)c1ccccc1.
What is the InChIKey of (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone?
The InChIKey is SJUXEYNRLTUANC-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H12N4O/c21-16(14-9-5-2-6-10-14)11-17-20-12-15(18-19-20)13-7-3-1-4-8-13/h1-12H/b17-11+.
What are the key properties of (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone?
(2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone has a molecular weight of 276.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-phenyl-2-(4-phenyltriazol-1-yl)iminoethanone is sourced from PubChem (CID 15049867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).