ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C16H21N7O2 — CID 112952493

IUPACethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(NCc3ccncc3)n2)CC1
InChIInChI=1S/C16H21N7O2/c1-2-25-16(24)23-9-7-22(8-10-23)15-20-14(12-19-21-15)18-11-13-3-5-17-6-4-13/h3-6,12H,2,7-11H2,1H3,(H,18,20,21)
InChIKeyUAMIOLZDXVMKEY-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.16
Rot. Bonds5

About ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112952493) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112952493
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Nameethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(NCc3ccncc3)n2)CC1
InChIInChI=1S/C16H21N7O2/c1-2-25-16(24)23-9-7-22(8-10-23)15-20-14(12-19-21-15)18-11-13-3-5-17-6-4-13/h3-6,12H,2,7-11H2,1H3,(H,18,20,21)
InChIKeyUAMIOLZDXVMKEY-UHFFFAOYSA-N
XLogP1.16
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112919741
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003
ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957184
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112952493) is ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(NCc3ccncc3)n2)CC1.
What is the InChIKey of ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is UAMIOLZDXVMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-2-25-16(24)23-9-7-22(8-10-23)15-20-14(12-19-21-15)18-11-13-3-5-17-6-4-13/h3-6,12H,2,7-11H2,1H3,(H,18,20,21).
What are the key properties of ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112952493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).