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

C10H11N5O2 — CID 12761995

IUPAC4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1Cc1n[nH]c(=O)n(N)c1=O
InChIInChI=1S/C10H11N5O2/c11-7-4-2-1-3-6(7)5-8-9(16)15(12)10(17)14-13-8/h1-4H,5,11-12H2,(H,14,17)
InChIKeyKBUJTGYZSBMRPE-UHFFFAOYSA-N
MW233.23 g/mol
LogP-1.18
Rot. Bonds2

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

4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 12761995) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID12761995
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1Cc1n[nH]c(=O)n(N)c1=O
InChIInChI=1S/C10H11N5O2/c11-7-4-2-1-3-6(7)5-8-9(16)15(12)10(17)14-13-8/h1-4H,5,11-12H2,(H,14,17)
InChIKeyKBUJTGYZSBMRPE-UHFFFAOYSA-N
XLogP-1.18
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione (CID 12761995) is 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione is Nc1ccccc1Cc1n[nH]c(=O)n(N)c1=O.
What is the InChIKey of 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is KBUJTGYZSBMRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c11-7-4-2-1-3-6(7)5-8-9(16)15(12)10(17)14-13-8/h1-4H,5,11-12H2,(H,14,17).
What are the key properties of 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 233.23 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2-aminophenyl)methyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12761995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).