3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one

C16H13N5O3 — CID 135893447

IUPAC3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C16H13N5O3/c17-13-4-2-1-3-12(13)15-18-16(22)14(19-20-15)9-10-5-7-11(8-6-10)21(23)24/h1-8H,9,17H2,(H,18,20,22)
InChIKeyQHTUVSNTUMIMKX-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.91
Rot. Bonds4

About 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one

3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135893447) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135893447
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C16H13N5O3/c17-13-4-2-1-3-12(13)15-18-16(22)14(19-20-15)9-10-5-7-11(8-6-10)21(23)24/h1-8H,9,17H2,(H,18,20,22)
InChIKeyQHTUVSNTUMIMKX-UHFFFAOYSA-N
XLogP1.91
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135893447) is 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one is Nc1ccccc1-c1nnc(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QHTUVSNTUMIMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c17-13-4-2-1-3-12(13)15-18-16(22)14(19-20-15)9-10-5-7-11(8-6-10)21(23)24/h1-8H,9,17H2,(H,18,20,22).
What are the key properties of 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 323.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-6-[(4-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135893447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).