3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one

C18H17FN4O — CID 135560997

IUPAC3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1C
InChIInChI=1S/C18H17FN4O/c1-11-4-3-5-15(12(11)2)20-18-21-17(24)16(22-23-18)10-13-6-8-14(19)9-7-13/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
InChIKeyGSWSQFSGGQCRDL-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.26
Rot. Bonds4

About 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one

3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135560997) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135560997
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1C
InChIInChI=1S/C18H17FN4O/c1-11-4-3-5-15(12(11)2)20-18-21-17(24)16(22-23-18)10-13-6-8-14(19)9-7-13/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
InChIKeyGSWSQFSGGQCRDL-UHFFFAOYSA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one 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 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135560997) is 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is Cc1cccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is GSWSQFSGGQCRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-11-4-3-5-15(12(11)2)20-18-21-17(24)16(22-23-18)10-13-6-8-14(19)9-7-13/h3-9H,10H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 324.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135560997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).