1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone

C19H19N5O — CID 112963851

IUPAC1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nncc(Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C19H19N5O/c1-12-5-4-6-17(13(12)2)22-18-11-20-24-19(23-18)21-16-9-7-15(8-10-16)14(3)25/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyHPPLITXCPDLHNX-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone

1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112963851) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112963851
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nncc(Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C19H19N5O/c1-12-5-4-6-17(13(12)2)22-18-11-20-24-19(23-18)21-16-9-7-15(8-10-16)14(3)25/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyHPPLITXCPDLHNX-UHFFFAOYSA-N
XLogP4.18
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112963852
1-[4-[[5-(2-bromoanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968448
5-N-(2,3-dimethylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963838
5-N-(2,3-dimethylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963388
1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966164
1-[4-[[3-(2-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964102
3-N-(3,4-difluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963894
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
3-N-(2,3-dimethylphenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963302
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
N-[3-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112961791

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112963851) is 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nncc(Nc3cccc(C)c3C)n2)cc1.
What is the InChIKey of 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is HPPLITXCPDLHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-12-5-4-6-17(13(12)2)22-18-11-20-24-19(23-18)21-16-9-7-15(8-10-16)14(3)25/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 333.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112963851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).