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

C16H14N4O — CID 135875258

IUPAC3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N4O/c17-13-9-5-4-8-12(13)15-18-16(21)14(19-20-15)10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,20,21)
InChIKeyWJSXDVZRFBVDKQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.00
Rot. Bonds3

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

3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one (PubChem CID 135875258) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one
PubChem CID135875258
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N4O/c17-13-9-5-4-8-12(13)15-18-16(21)14(19-20-15)10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,20,21)
InChIKeyWJSXDVZRFBVDKQ-UHFFFAOYSA-N
XLogP2.00
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.00
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-benzyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one (CID 135875258) is 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one is Nc1ccccc1-c1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one?
The InChIKey is WJSXDVZRFBVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-13-9-5-4-8-12(13)15-18-16(21)14(19-20-15)10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,20,21).
What are the key properties of 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one?
3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one has a molecular weight of 278.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-6-benzyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135875258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).