ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate

C16H20N4O3 — CID 135410639

IUPACethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C16H20N4O3/c1-5-23-14(22)10-6-8-11(9-7-10)17-15-18-13(21)12(19-20-15)16(2,3)4/h6-9H,5H2,1-4H3,(H2,17,18,20,21)
InChIKeyBIXBMLJSGFZZQP-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.38
Rot. Bonds4

About ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate

ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate (PubChem CID 135410639) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
PubChem CID135410639
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C16H20N4O3/c1-5-23-14(22)10-6-8-11(9-7-10)17-15-18-13(21)12(19-20-15)16(2,3)4/h6-9H,5H2,1-4H3,(H2,17,18,20,21)
InChIKeyBIXBMLJSGFZZQP-UHFFFAOYSA-N
XLogP2.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate (CID 135410639) is ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
The InChIKey is BIXBMLJSGFZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-23-14(22)10-6-8-11(9-7-10)17-15-18-13(21)12(19-20-15)16(2,3)4/h6-9H,5H2,1-4H3,(H2,17,18,20,21).
What are the key properties of ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate is sourced from PubChem (CID 135410639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).