3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one

C16H14N4O — CID 135836545

IUPAC3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1
InChIInChI=1S/C16H14N4O/c1-10-6-8-11(9-7-10)14-16(21)18-15(20-19-14)12-4-2-3-5-13(12)17/h2-9H,17H2,1H3,(H,18,20,21)
InChIKeyLUARHFNGQOEYCK-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.39
Rot. Bonds2

About 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one

3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135836545) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one
PubChem CID135836545
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1
InChIInChI=1S/C16H14N4O/c1-10-6-8-11(9-7-10)14-16(21)18-15(20-19-14)12-4-2-3-5-13(12)17/h2-9H,17H2,1H3,(H,18,20,21)
InChIKeyLUARHFNGQOEYCK-UHFFFAOYSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one (CID 135836545) is 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one is Cc1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1.
What is the InChIKey of 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is LUARHFNGQOEYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-10-6-8-11(9-7-10)14-16(21)18-15(20-19-14)12-4-2-3-5-13(12)17/h2-9H,17H2,1H3,(H,18,20,21).
What are the key properties of 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 278.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135836545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).