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

C19H19N5O3 — CID 112967580

IUPACmethyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOc1ccc(Nc2cnnc(Nc3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C19H19N5O3/c1-3-27-16-10-8-14(9-11-16)21-17-12-20-24-19(23-17)22-15-6-4-13(5-7-15)18(25)26-2/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyWNJFCBKYOSMTPE-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.54
Rot. Bonds7

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

methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112967580) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112967580
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Namemethyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOc1ccc(Nc2cnnc(Nc3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C19H19N5O3/c1-3-27-16-10-8-14(9-11-16)21-17-12-20-24-19(23-17)22-15-6-4-13(5-7-15)18(25)26-2/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyWNJFCBKYOSMTPE-UHFFFAOYSA-N
XLogP3.54
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965552
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
3-N-(4-ethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967197
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
5-N-(4-ethoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967597
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112967580) is methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCOc1ccc(Nc2cnnc(Nc3ccc(C(=O)OC)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is WNJFCBKYOSMTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-3-27-16-10-8-14(9-11-16)21-17-12-20-24-19(23-17)22-15-6-4-13(5-7-15)18(25)26-2/h4-12H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112967580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).