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

C19H19N5O2 — CID 112948823

IUPACmethyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(NCc2ccc(C)cc2)n1
InChIInChI=1S/C19H19N5O2/c1-13-7-9-14(10-8-13)11-20-19-23-17(12-21-24-19)22-16-6-4-3-5-15(16)18(25)26-2/h3-10,12H,11H2,1-2H3,(H2,20,22,23,24)
InChIKeyBZTSNOIOQYNGBK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.32
Rot. Bonds6

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

methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112948823) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112948823
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namemethyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(NCc2ccc(C)cc2)n1
InChIInChI=1S/C19H19N5O2/c1-13-7-9-14(10-8-13)11-20-19-23-17(12-21-24-19)22-16-6-4-3-5-15(16)18(25)26-2/h3-10,12H,11H2,1-2H3,(H2,20,22,23,24)
InChIKeyBZTSNOIOQYNGBK-UHFFFAOYSA-N
XLogP3.32
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956273
methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
5-N-(2-tert-butylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948788
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112948823) is methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(NCc2ccc(C)cc2)n1.
What is the InChIKey of methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is BZTSNOIOQYNGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-13-7-9-14(10-8-13)11-20-19-23-17(12-21-24-19)22-16-6-4-3-5-15(16)18(25)26-2/h3-10,12H,11H2,1-2H3,(H2,20,22,23,24).
What are the key properties of methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112948823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).