3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one

C19H16N4O — CID 136915098

IUPAC3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(/C=C/C=C/c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H16N4O/c20-16-12-6-5-11-15(16)18-21-19(24)17(22-23-18)13-7-4-10-14-8-2-1-3-9-14/h1-13H,20H2,(H,21,23,24)/b10-4+,13-7+
InChIKeyQQJUCIZYKRNYEG-GODDPXKCSA-N
MW316.36 g/mol
LogP3.14
Rot. Bonds4

About 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one

3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one (PubChem CID 136915098) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one
PubChem CID136915098
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(/C=C/C=C/c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H16N4O/c20-16-12-6-5-11-15(16)18-21-19(24)17(22-23-18)13-7-4-10-14-8-2-1-3-9-14/h1-13H,20H2,(H,21,23,24)/b10-4+,13-7+
InChIKeyQQJUCIZYKRNYEG-GODDPXKCSA-N
XLogP3.14
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 135445594
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CID 135783237
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CID 9562328
CID 9562328
CID 25571655
CID 25571655
CID 136134314
CID 136134314
CID 135492115
CID 135492115
CID 135659927
CID 135659927
CID 135875258
CID 135875258
CID 135938855
CID 135938855
CID 25571691
CID 25571691
CID 136082093
CID 136082093
CID 25571685
CID 25571685

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one (CID 136915098) is 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one is Nc1ccccc1-c1nnc(/C=C/C=C/c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QQJUCIZYKRNYEG-GODDPXKCSA-N. The full InChI is InChI=1S/C19H16N4O/c20-16-12-6-5-11-15(16)18-21-19(24)17(22-23-18)13-7-4-10-14-8-2-1-3-9-14/h1-13H,20H2,(H,21,23,24)/b10-4+,13-7+.
What are the key properties of 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one?
3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one has a molecular weight of 316.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136915098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).