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

C20H19N5O4 — CID 112968684

IUPACethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C20H19N5O4/c1-3-29-19(27)15-9-4-5-10-16(15)23-20-24-17(12-21-25-20)22-14-8-6-7-13(11-14)18(26)28-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyYPJSHBJJECIHFT-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.32
Rot. Bonds7

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

ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112968684) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112968684
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nncc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C20H19N5O4/c1-3-29-19(27)15-9-4-5-10-16(15)23-20-24-17(12-21-25-20)22-14-8-6-7-13(11-14)18(26)28-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyYPJSHBJJECIHFT-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 ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112968684) is ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nncc(Nc2cccc(C(=O)OC)c2)n1.
What is the InChIKey of ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is YPJSHBJJECIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-3-29-19(27)15-9-4-5-10-16(15)23-20-24-17(12-21-25-20)22-14-8-6-7-13(11-14)18(26)28-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-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 ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112968684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).