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

C17H21N5O2 — CID 112942696

IUPACmethyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nncc(N2CCC(C)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-12-7-9-22(10-8-12)15-11-18-21-17(20-15)19-14-6-4-3-5-13(14)16(23)24-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyKPEZKKOISICNBY-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.64
Rot. Bonds4

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

methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112942696) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112942696
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nncc(N2CCC(C)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-12-7-9-22(10-8-12)15-11-18-21-17(20-15)19-14-6-4-3-5-13(14)16(23)24-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyKPEZKKOISICNBY-UHFFFAOYSA-N
XLogP2.64
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(4-methylpiperidin-1-yl)-N-(2-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112942724
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
N-(3-chloro-2-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942668
5-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112942742
N-(2,6-dichlorophenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942732
1-[3-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112942692
methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109342450
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946921
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
5-(4-methylpiperidin-1-yl)-N-(4-phenylmethoxyphenyl)-1,2,4-triazin-3-amine
CID 112942710

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (CID 112942696) is methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nncc(N2CCC(C)CC2)n1.
What is the InChIKey of methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is KPEZKKOISICNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-7-9-22(10-8-12)15-11-18-21-17(20-15)19-14-6-4-3-5-13(14)16(23)24-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 327.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112942696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).