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

C17H14ClFN4O — CID 135561047

IUPAC3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C17H14ClFN4O/c1-10-2-7-13(9-14(10)18)20-17-21-16(24)15(22-23-17)8-11-3-5-12(19)6-4-11/h2-7,9H,8H2,1H3,(H2,20,21,23,24)
InChIKeyZGGSOQQLCNJUBI-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.60
Rot. Bonds4

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

3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561047) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561047
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C17H14ClFN4O/c1-10-2-7-13(9-14(10)18)20-17-21-16(24)15(22-23-17)8-11-3-5-12(19)6-4-11/h2-7,9H,8H2,1H3,(H2,20,21,23,24)
InChIKeyZGGSOQQLCNJUBI-UHFFFAOYSA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-methylanilino)-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

Related Compounds

3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136778560
6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561158
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
6-[(4-chlorophenyl)methyl]-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135618720
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155
3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265
methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561047) is 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is Cc1ccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is ZGGSOQQLCNJUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-10-2-7-13(9-14(10)18)20-17-21-16(24)15(22-23-17)8-11-3-5-12(19)6-4-11/h2-7,9H,8H2,1H3,(H2,20,21,23,24).
What are the key properties of 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 344.78 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).