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

C17H21N5O2 — CID 112960765

IUPACmethyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C17H21N5O2/c1-12-4-3-9-22(11-12)17-20-15(10-18-21-17)19-14-7-5-13(6-8-14)16(23)24-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,20,21)
InChIKeyDGBRUZALUYHSTB-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.64
Rot. Bonds4

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

methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112960765) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112960765
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C17H21N5O2/c1-12-4-3-9-22(11-12)17-20-15(10-18-21-17)19-14-7-5-13(6-8-14)16(23)24-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,20,21)
InChIKeyDGBRUZALUYHSTB-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 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960744
1-[4-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]ethanone
CID 112942131
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
N-(2-bromophenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960779
N-[2,6-di(propan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960786
3-(3-methylpiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112960756
N-(3-chloro-2-methylphenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960735
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
methyl 4-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240867
N-butan-2-yl-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112940732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate (CID 112960765) is methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2cnnc(N3CCCC(C)C3)n2)cc1.
What is the InChIKey of methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is DGBRUZALUYHSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-4-3-9-22(11-12)17-20-15(10-18-21-17)19-14-7-5-13(6-8-14)16(23)24-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-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 4-[[3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112960765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).