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

C19H19N5O3 — CID 112968120

IUPAC1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCOc1ccc(Nc2nncc(Nc3ccc(C(C)=O)cc3)n2)cc1OC
InChIInChI=1S/C19H19N5O3/c1-12(25)13-4-6-14(7-5-13)21-18-11-20-24-19(23-18)22-15-8-9-16(26-2)17(10-15)27-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyCKMPJBGUWQNDQH-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.58
Rot. Bonds7

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

1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112968120) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112968120
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCOc1ccc(Nc2nncc(Nc3ccc(C(C)=O)cc3)n2)cc1OC
InChIInChI=1S/C19H19N5O3/c1-12(25)13-4-6-14(7-5-13)21-18-11-20-24-19(23-18)22-15-8-9-16(26-2)17(10-15)27-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyCKMPJBGUWQNDQH-UHFFFAOYSA-N
XLogP3.58
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
5-N-(3,4-dimethoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963593
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
5-N-(3,4-dimethoxyphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967269
3-N-(3,4-dimethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967203
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
3-N-(3,4-dimethoxyphenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967069
methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112966907
methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112968120) is 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is COc1ccc(Nc2nncc(Nc3ccc(C(C)=O)cc3)n2)cc1OC.
What is the InChIKey of 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is CKMPJBGUWQNDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12(25)13-4-6-14(7-5-13)21-18-11-20-24-19(23-18)22-15-8-9-16(26-2)17(10-15)27-3/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 365.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).