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

C16H21N5O2 — CID 112959106

IUPACethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C16H21N5O2/c1-5-23-14(22)11-6-8-12(9-7-11)18-13-10-17-21-15(19-13)20-16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyODUWOCGKKGDSOP-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112959106) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112959106
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Nameethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C16H21N5O2/c1-5-23-14(22)11-6-8-12(9-7-11)18-13-10-17-21-15(19-13)20-16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyODUWOCGKKGDSOP-UHFFFAOYSA-N
XLogP3.00
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.00
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-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112943452
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112959106) is ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cnnc(NC(C)(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is ODUWOCGKKGDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-5-23-14(22)11-6-8-12(9-7-11)18-13-10-17-21-15(19-13)20-16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 315.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112959106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).