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

C17H22N6O2 — CID 112946431

IUPACmethyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCN1CCN(c2nncc(Nc3ccccc3C(=O)OC)n2)CC1
InChIInChI=1S/C17H22N6O2/c1-3-22-8-10-23(11-9-22)17-20-15(12-18-21-17)19-14-7-5-4-6-13(14)16(24)25-2/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyKBXFSZWESVDEFK-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.54
Rot. Bonds5

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

methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112946431) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112946431
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Namemethyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCN1CCN(c2nncc(Nc3ccccc3C(=O)OC)n2)CC1
InChIInChI=1S/C17H22N6O2/c1-3-22-8-10-23(11-9-22)17-20-15(12-18-21-17)19-14-7-5-4-6-13(14)16(24)25-2/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyKBXFSZWESVDEFK-UHFFFAOYSA-N
XLogP1.54
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112946430
1-[4-[5-(2-methoxyanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947103
N-(2-ethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957650
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582
3-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)-1,2,4-triazin-5-amine
CID 112946446
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
1-[4-[5-(2-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947081
ethyl 2-[[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109116763
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
3-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112946426
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate (CID 112946431) is methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate is CCN1CCN(c2nncc(Nc3ccccc3C(=O)OC)n2)CC1.
What is the InChIKey of methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is KBXFSZWESVDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-22-8-10-23(11-9-22)17-20-15(12-18-21-17)19-14-7-5-4-6-13(14)16(24)25-2/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112946431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).