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

C12H12N4O3 — CID 135445475

IUPACethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C12H12N4O3/c1-2-19-11(18)8-3-5-9(6-4-8)14-12-15-10(17)7-13-16-12/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKeyAQIBHIFUSWQBDI-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.09
Rot. Bonds4

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

ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate (PubChem CID 135445475) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
PubChem CID135445475
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Nameethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(=O)[nH]2)cc1
InChIInChI=1S/C12H12N4O3/c1-2-19-11(18)8-3-5-9(6-4-8)14-12-15-10(17)7-13-16-12/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKeyAQIBHIFUSWQBDI-UHFFFAOYSA-N
XLogP1.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-butylanilino)-4H-1,2,4-triazin-5-one
CID 135445446
3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
CID 135880045
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109196834
ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 16647728
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
CID 155490441
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate (CID 135445475) is ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
The InChIKey is AQIBHIFUSWQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-19-11(18)8-3-5-9(6-4-8)14-12-15-10(17)7-13-16-12/h3-7H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate?
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate has a molecular weight of 260.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate is sourced from PubChem (CID 135445475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).