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

C18H17N5O2 — CID 112962413

IUPACmethyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(N(C)c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O2/c1-23(15-6-4-3-5-7-15)16-12-19-22-18(21-16)20-14-10-8-13(9-11-14)17(24)25-2/h3-12H,1-2H3,(H,20,21,22)
InChIKeyRAUWVLYESOLRGG-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.17
Rot. Bonds5

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

methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112962413) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112962413
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Namemethyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(N(C)c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O2/c1-23(15-6-4-3-5-7-15)16-12-19-22-18(21-16)20-14-10-8-13(9-11-14)17(24)25-2/h3-12H,1-2H3,(H,20,21,22)
InChIKeyRAUWVLYESOLRGG-UHFFFAOYSA-N
XLogP3.17
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112962410
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968768
methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112944842
ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112951672
5-N-methyl-5-N-phenyl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962373
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112951649
methane;methyl 4-anilinobenzoate
CID 160948347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112962413) is methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nncc(N(C)c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is RAUWVLYESOLRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-23(15-6-4-3-5-7-15)16-12-19-22-18(21-16)20-14-10-8-13(9-11-14)17(24)25-2/h3-12H,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 335.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112962413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).