3-(2-phenylethyl)-4H-1,2,4-triazin-5-one

C11H11N3O — CID 141152306

IUPAC3-(2-phenylethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(CCc2ccccc2)[nH]1
InChIInChI=1S/C11H11N3O/c15-11-8-12-14-10(13-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15)
InChIKeyWXAQPICVBZTEAK-UHFFFAOYSA-N
MW201.23 g/mol
LogP0.95
Rot. Bonds3

About 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one

3-(2-phenylethyl)-4H-1,2,4-triazin-5-one (PubChem CID 141152306) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-4H-1,2,4-triazin-5-one
PubChem CID141152306
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3-(2-phenylethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(CCc2ccccc2)[nH]1
InChIInChI=1S/C11H11N3O/c15-11-8-12-14-10(13-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15)
InChIKeyWXAQPICVBZTEAK-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one (CID 141152306) is 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one is O=c1cnnc(CCc2ccccc2)[nH]1.
What is the InChIKey of 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is WXAQPICVBZTEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c15-11-8-12-14-10(13-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14,15).
What are the key properties of 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one?
3-(2-phenylethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 201.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 141152306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).