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

C16H19N5O2 — CID 112942135

IUPACmethyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(N3CCCCC3)n2)c1
InChIInChI=1S/C16H19N5O2/c1-23-15(22)12-6-5-7-13(10-12)18-14-11-17-20-16(19-14)21-8-3-2-4-9-21/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,19,20)
InChIKeyUZZLQCRIDJXMHN-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.39
Rot. Bonds4

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

methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate (PubChem CID 112942135) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
PubChem CID112942135
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Namemethyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(N3CCCCC3)n2)c1
InChIInChI=1S/C16H19N5O2/c1-23-15(22)12-6-5-7-13(10-12)18-14-11-17-20-16(19-14)21-8-3-2-4-9-21/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,19,20)
InChIKeyUZZLQCRIDJXMHN-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 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112956656
N-[3-[(3-pyrrolidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]acetamide
CID 112941370
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
1-[4-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]ethanone
CID 112942131
methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112960765
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate?
The IUPAC name of methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate (CID 112942135) is methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate is COC(=O)c1cccc(Nc2cnnc(N3CCCCC3)n2)c1.
What is the InChIKey of methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate?
The InChIKey is UZZLQCRIDJXMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-23-15(22)12-6-5-7-13(10-12)18-14-11-17-20-16(19-14)21-8-3-2-4-9-21/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,19,20).
What are the key properties of methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate?
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-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 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate is sourced from PubChem (CID 112942135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).