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

C13H16N6O2 — CID 60875687

IUPAC6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccc(N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)cc1
InChIInChI=1S/C13H16N6O2/c14-9-1-3-10(4-2-9)18-5-7-19(8-6-18)11-12(20)15-13(21)17-16-11/h1-4H,5-8,14H2,(H2,15,17,20,21)
InChIKeyYJFUNNBPNJTVAI-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.63
Rot. Bonds2

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

6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 60875687) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
PubChem CID60875687
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccc(N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)cc1
InChIInChI=1S/C13H16N6O2/c14-9-1-3-10(4-2-9)18-5-7-19(8-6-18)11-12(20)15-13(21)17-16-11/h1-4H,5-8,14H2,(H2,15,17,20,21)
InChIKeyYJFUNNBPNJTVAI-UHFFFAOYSA-N
XLogP-0.63
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione (CID 60875687) is 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is Nc1ccc(N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)cc1.
What is the InChIKey of 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is YJFUNNBPNJTVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c14-9-1-3-10(4-2-9)18-5-7-19(8-6-18)11-12(20)15-13(21)17-16-11/h1-4H,5-8,14H2,(H2,15,17,20,21).
What are the key properties of 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione?
6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 288.31 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-aminophenyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60875687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).