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

C15H19N5O2 — CID 112939059

IUPACethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(NC(C)C)n2)cc1
InChIInChI=1S/C15H19N5O2/c1-4-22-14(21)11-5-7-12(8-6-11)18-13-9-16-20-15(19-13)17-10(2)3/h5-10H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyTVQSLNZMAQEGSS-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.61
Rot. Bonds6

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

ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112939059) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112939059
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Nameethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(NC(C)C)n2)cc1
InChIInChI=1S/C15H19N5O2/c1-4-22-14(21)11-5-7-12(8-6-11)18-13-9-16-20-15(19-13)17-10(2)3/h5-10H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyTVQSLNZMAQEGSS-UHFFFAOYSA-N
XLogP2.61
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112943452
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112939059) is ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cnnc(NC(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is TVQSLNZMAQEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-4-22-14(21)11-5-7-12(8-6-11)18-13-9-16-20-15(19-13)17-10(2)3/h5-10H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112939059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).