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

C20H19N5O4 — CID 112968674

IUPACmethyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C20H19N5O4/c1-3-29-19(27)13-7-9-15(10-8-13)23-20-24-17(12-21-25-20)22-16-6-4-5-14(11-16)18(26)28-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyOIKLLHUKDRBUGS-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.32
Rot. Bonds7

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

methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968674) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968674
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C20H19N5O4/c1-3-29-19(27)13-7-9-15(10-8-13)23-20-24-17(12-21-25-20)22-16-6-4-5-14(11-16)18(26)28-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyOIKLLHUKDRBUGS-UHFFFAOYSA-N
XLogP3.32
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112968674) is methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(Nc3cccc(C(=O)OC)c3)n2)cc1.
What is the InChIKey of methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is OIKLLHUKDRBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-3-29-19(27)13-7-9-15(10-8-13)23-20-24-17(12-21-25-20)22-16-6-4-5-14(11-16)18(26)28-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).