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

C18H16ClFN4O3 — CID 136778560

IUPAC3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c(OC)cc1Cl
InChIInChI=1S/C18H16ClFN4O3/c1-26-15-9-13(16(27-2)8-12(15)19)21-18-22-17(25)14(23-24-18)7-10-3-5-11(20)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,21,22,24,25)
InChIKeySVAUULUNEHLBSC-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.31
Rot. Bonds6

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

3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136778560) has the molecular formula C18H16ClFN4O3 and a molecular weight of 390.80 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136778560
Molecular FormulaC18H16ClFN4O3
Molecular Weight390.80 g/mol
Exact Mass390.09
IUPAC Name3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c(OC)cc1Cl
InChIInChI=1S/C18H16ClFN4O3/c1-26-15-9-13(16(27-2)8-12(15)19)21-18-22-17(25)14(23-24-18)7-10-3-5-11(20)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,21,22,24,25)
InChIKeySVAUULUNEHLBSC-UHFFFAOYSA-N
XLogP3.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561047
6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561158
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178
6-[(4-chlorophenyl)methyl]-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135618720
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561070
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
2-(4-chloro-2,5-dimethoxyanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778545
3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779562
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112865727

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136778560) is 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is COc1cc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c(OC)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is SVAUULUNEHLBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3/c1-26-15-9-13(16(27-2)8-12(15)19)21-18-22-17(25)14(23-24-18)7-10-3-5-11(20)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 390.80 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).