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

C17H23N5O2 — CID 112960229

IUPACethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCCCN(C)c1nncc(Nc2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C17H23N5O2/c1-4-6-11-22(3)17-20-15(12-18-21-17)19-14-9-7-13(8-10-14)16(23)24-5-2/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21)
InChIKeyHWTUFKYUBDAIDW-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.03
Rot. Bonds8

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

ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112960229) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112960229
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nameethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCCCN(C)c1nncc(Nc2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C17H23N5O2/c1-4-6-11-22(3)17-20-15(12-18-21-17)19-14-9-7-13(8-10-14)16(23)24-5-2/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21)
InChIKeyHWTUFKYUBDAIDW-UHFFFAOYSA-N
XLogP3.03
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112960229) is ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate is CCCCN(C)c1nncc(Nc2ccc(C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is HWTUFKYUBDAIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-4-6-11-22(3)17-20-15(12-18-21-17)19-14-9-7-13(8-10-14)16(23)24-5-2/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).