4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one

C17H14N6O2 — CID 155806253

IUPAC4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one
SMILESO=c1n(Cn2cnn(-c3ccccc3)c2=O)cnn1-c1ccccc1
InChIInChI=1S/C17H14N6O2/c24-16-20(11-18-22(16)14-7-3-1-4-8-14)13-21-12-19-23(17(21)25)15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyXZTNKAFDFAZZFB-UHFFFAOYSA-N
MW334.34 g/mol
LogP0.89
Rot. Bonds4

About 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one

4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one (PubChem CID 155806253) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one
PubChem CID155806253
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one
SMILESO=c1n(Cn2cnn(-c3ccccc3)c2=O)cnn1-c1ccccc1
InChIInChI=1S/C17H14N6O2/c24-16-20(11-18-22(16)14-7-3-1-4-8-14)13-21-12-19-23(17(21)25)15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyXZTNKAFDFAZZFB-UHFFFAOYSA-N
XLogP0.89
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one (CID 155806253) is 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one is O=c1n(Cn2cnn(-c3ccccc3)c2=O)cnn1-c1ccccc1.
What is the InChIKey of 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is XZTNKAFDFAZZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c24-16-20(11-18-22(16)14-7-3-1-4-8-14)13-21-12-19-23(17(21)25)15-9-5-2-6-10-15/h1-12H,13H2.
What are the key properties of 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one?
4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one has a molecular weight of 334.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 155806253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).