2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione

C16H9Cl3FN3O2 — CID 20641501

IUPAC2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2F)c(=O)[nH]1
InChIInChI=1S/C16H9Cl3FN3O2/c17-9-3-1-8(2-4-9)5-10-11(18)6-12(15(20)14(10)19)23-16(25)22-13(24)7-21-23/h1-4,6-7H,5H2,(H,22,24,25)
InChIKeyZVSNLYBLXSQFBM-UHFFFAOYSA-N
MW400.62 g/mol
LogP3.61
Rot. Bonds3

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

2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione (PubChem CID 20641501) has the molecular formula C16H9Cl3FN3O2 and a molecular weight of 400.62 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione
PubChem CID20641501
Molecular FormulaC16H9Cl3FN3O2
Molecular Weight400.62 g/mol
Exact Mass398.97
IUPAC Name2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2F)c(=O)[nH]1
InChIInChI=1S/C16H9Cl3FN3O2/c17-9-3-1-8(2-4-9)5-10-11(18)6-12(15(20)14(10)19)23-16(25)22-13(24)7-21-23/h1-4,6-7H,5H2,(H,22,24,25)
InChIKeyZVSNLYBLXSQFBM-UHFFFAOYSA-N
XLogP3.61
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione (CID 20641501) is 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2F)c(=O)[nH]1.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is ZVSNLYBLXSQFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3FN3O2/c17-9-3-1-8(2-4-9)5-10-11(18)6-12(15(20)14(10)19)23-16(25)22-13(24)7-21-23/h1-4,6-7H,5H2,(H,22,24,25).
What are the key properties of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 400.62 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]-2-fluorophenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 20641501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).