3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one

C15H10ClFN4O — CID 135713736

IUPAC3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C15H10ClFN4O/c16-11-8-10(6-7-12(11)17)18-15-19-14(22)13(20-21-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22)
InChIKeyKAVVNKLYEZJCSK-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.37
Rot. Bonds3

About 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one

3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135713736) has the molecular formula C15H10ClFN4O and a molecular weight of 316.72 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135713736
Molecular FormulaC15H10ClFN4O
Molecular Weight316.72 g/mol
Exact Mass316.05
IUPAC Name3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C15H10ClFN4O/c16-11-8-10(6-7-12(11)17)18-15-19-14(22)13(20-21-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22)
InChIKeyKAVVNKLYEZJCSK-UHFFFAOYSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one (CID 135713736) is 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is KAVVNKLYEZJCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O/c16-11-8-10(6-7-12(11)17)18-15-19-14(22)13(20-21-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22).
What are the key properties of 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 316.72 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135713736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).