6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one

C9H9N3O — CID 777119

IUPAC6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NCC(c2ccccc2)=NN1
InChIInChI=1S/C9H9N3O/c13-9-10-6-8(11-12-9)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12,13)
InChIKeyLWMREWHCHKZSDF-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.70
Rot. Bonds1

About 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one

6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 777119) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID777119
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NCC(c2ccccc2)=NN1
InChIInChI=1S/C9H9N3O/c13-9-10-6-8(11-12-9)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12,13)
InChIKeyLWMREWHCHKZSDF-UHFFFAOYSA-N
XLogP0.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 777119) is 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one is O=C1NCC(c2ccccc2)=NN1.
What is the InChIKey of 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is LWMREWHCHKZSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-10-6-8(11-12-9)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12,13).
What are the key properties of 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 175.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 777119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).