2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione

C16H12ClFN4O3 — CID 14839055

IUPAC2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(-c2cc(Oc3ccc(N)cc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H12ClFN4O3/c1-21-15(23)8-20-22(16(21)24)13-7-14(11(17)6-12(13)18)25-10-4-2-9(19)3-5-10/h2-8H,19H2,1H3
InChIKeyDHFNPVWRMFFQOE-UHFFFAOYSA-N
MW362.75 g/mol
LogP2.10
Rot. Bonds3

About 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14839055) has the molecular formula C16H12ClFN4O3 and a molecular weight of 362.75 g/mol. Its IUPAC name is 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID14839055
Molecular FormulaC16H12ClFN4O3
Molecular Weight362.75 g/mol
Exact Mass362.06
IUPAC Name2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(-c2cc(Oc3ccc(N)cc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H12ClFN4O3/c1-21-15(23)8-20-22(16(21)24)13-7-14(11(17)6-12(13)18)25-10-4-2-9(19)3-5-10/h2-8H,19H2,1H3
InChIKeyDHFNPVWRMFFQOE-UHFFFAOYSA-N
XLogP2.10
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-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 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 14839055) is 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(-c2cc(Oc3ccc(N)cc3)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is DHFNPVWRMFFQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3/c1-21-15(23)8-20-22(16(21)24)13-7-14(11(17)6-12(13)18)25-10-4-2-9(19)3-5-10/h2-8H,19H2,1H3.
What are the key properties of 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 362.75 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14839055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).