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

C21H23N5O2 — CID 112951672

IUPACethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(N(CC)Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-3-26(15-16-8-6-5-7-9-16)19-14-22-25-21(24-19)23-18-12-10-17(11-13-18)20(27)28-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,24,25)
InChIKeyBTIPJCPQIJQGNC-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.82
Rot. Bonds8

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

ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112951672) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112951672
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nameethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(N(CC)Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-3-26(15-16-8-6-5-7-9-16)19-14-22-25-21(24-19)23-18-12-10-17(11-13-18)20(27)28-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,24,25)
InChIKeyBTIPJCPQIJQGNC-UHFFFAOYSA-N
XLogP3.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112951649
5-N-benzyl-5-N-ethyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951598
5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951632
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
5-N-benzyl-5-N-ethyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951674
5-N-benzyl-5-N-ethyl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951614
5-N,5-N-diethyl-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958215
5-N-benzyl-3-N-(4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959379
5-N-benzyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959376
methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962413
ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305222
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate (CID 112951672) is ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(N(CC)Cc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is BTIPJCPQIJQGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-26(15-16-8-6-5-7-9-16)19-14-22-25-21(24-19)23-18-12-10-17(11-13-18)20(27)28-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).