methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate

C20H21N5O2 — CID 112968768

IUPACmethyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCN(c1cccc(C)c1)c1cnnc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C20H21N5O2/c1-4-25(17-7-5-6-14(2)12-17)18-13-21-24-20(23-18)22-16-10-8-15(9-11-16)19(26)27-3/h5-13H,4H2,1-3H3,(H,22,23,24)
InChIKeyHMOGHIPNZLCEKQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.87
Rot. Bonds6

About methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate

methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112968768) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112968768
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Namemethyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCN(c1cccc(C)c1)c1cnnc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C20H21N5O2/c1-4-25(17-7-5-6-14(2)12-17)18-13-21-24-20(23-18)22-16-10-8-15(9-11-16)19(26)27-3/h5-13H,4H2,1-3H3,(H,22,23,24)
InChIKeyHMOGHIPNZLCEKQ-UHFFFAOYSA-N
XLogP3.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate 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

5-N-ethyl-3-N-(4-methoxyphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967453
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962353
ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112932104
methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962413
3-N-(2-ethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967560
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969630
3-N-(5-chloro-2-methoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966974
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940647
5-N-ethyl-3-N-(3-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112964343
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952466
4-N-ethyl-6-methyl-4-N-(3-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112926991
5-N-ethyl-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954108

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112968768) is methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCN(c1cccc(C)c1)c1cnnc(Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is HMOGHIPNZLCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-4-25(17-7-5-6-14(2)12-17)18-13-21-24-20(23-18)22-16-10-8-15(9-11-16)19(26)27-3/h5-13H,4H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112968768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).