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

C16H19N5O2 — CID 112941946

IUPACmethyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(N3CCCCC3)n2)cc1
InChIInChI=1S/C16H19N5O2/c1-23-15(22)12-5-7-13(8-6-12)18-16-19-14(11-17-20-16)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10H2,1H3,(H,18,19,20)
InChIKeyPIIOTQQFLXFPOI-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.39
Rot. Bonds4

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

methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate (PubChem CID 112941946) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
PubChem CID112941946
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Namemethyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(N3CCCCC3)n2)cc1
InChIInChI=1S/C16H19N5O2/c1-23-15(22)12-5-7-13(8-6-12)18-16-19-14(11-17-20-16)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10H2,1H3,(H,18,19,20)
InChIKeyPIIOTQQFLXFPOI-UHFFFAOYSA-N
XLogP2.39
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]phenyl]ethanone
CID 112941941
5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine
CID 112961261
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
1-[4-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112946951
N-(3,4-dimethylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941132
methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112957918
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
1-[4-[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946922
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate (CID 112941946) is methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate is COC(=O)c1ccc(Nc2nncc(N3CCCCC3)n2)cc1.
What is the InChIKey of methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate?
The InChIKey is PIIOTQQFLXFPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-23-15(22)12-5-7-13(8-6-12)18-16-19-14(11-17-20-16)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate?
methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate is sourced from PubChem (CID 112941946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).