6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione

C10H10N4O2 — CID 12761994

IUPAC6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1Cc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H10N4O2/c11-7-4-2-1-3-6(7)5-8-9(15)12-10(16)14-13-8/h1-4H,5,11H2,(H2,12,14,15,16)
InChIKeyXXBQQGMBMIIRDF-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.37
Rot. Bonds2

About 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione

6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 12761994) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID12761994
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1Cc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H10N4O2/c11-7-4-2-1-3-6(7)5-8-9(15)12-10(16)14-13-8/h1-4H,5,11H2,(H2,12,14,15,16)
InChIKeyXXBQQGMBMIIRDF-UHFFFAOYSA-N
XLogP-0.37
TPSA104.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
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 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione (CID 12761994) is 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione is Nc1ccccc1Cc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is XXBQQGMBMIIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c11-7-4-2-1-3-6(7)5-8-9(15)12-10(16)14-13-8/h1-4H,5,11H2,(H2,12,14,15,16).
What are the key properties of 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 218.22 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12761994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).