6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione

C9H7FN4O2 — CID 155812976

IUPAC6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccc(F)cc1-c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H7FN4O2/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,11H2,(H2,12,14,15,16)
InChIKeyMUWRBIOCCYQZNT-UHFFFAOYSA-N
MW222.18 g/mol
LogP-0.15
Rot. Bonds1

About 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione

6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 155812976) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID155812976
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccc(F)cc1-c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H7FN4O2/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,11H2,(H2,12,14,15,16)
InChIKeyMUWRBIOCCYQZNT-UHFFFAOYSA-N
XLogP-0.15
TPSA104.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-0.15
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-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione (CID 155812976) is 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione is Nc1ccc(F)cc1-c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is MUWRBIOCCYQZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,11H2,(H2,12,14,15,16).
What are the key properties of 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione?
6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 222.18 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155812976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).