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

C19H19N5O2 — CID 112953044

IUPACmethyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-26-18(25)15-7-9-16(10-8-15)22-17-13-21-24-19(23-17)20-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,20,22,23,24)
InChIKeyFBALCMJGHVECAG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.06
Rot. Bonds7

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

methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112953044) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112953044
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namemethyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-26-18(25)15-7-9-16(10-8-15)22-17-13-21-24-19(23-17)20-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,20,22,23,24)
InChIKeyFBALCMJGHVECAG-UHFFFAOYSA-N
XLogP3.06
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
5-N-(3-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952987
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956273
3-N-(2-methoxyethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112943506
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112953044) is methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2cnnc(NCCc3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is FBALCMJGHVECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-26-18(25)15-7-9-16(10-8-15)22-17-13-21-24-19(23-17)20-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,20,22,23,24).
What are the key properties of methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112953044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).