5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine

C21H25N5O — CID 112965281

IUPAC5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1nncc(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H25N5O/c1-5-27-18-9-7-6-8-17(18)24-20-25-19(14-22-26-20)23-16-12-10-15(11-13-16)21(2,3)4/h6-14H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyWZXHZFYFTNDWTI-UHFFFAOYSA-N
MW363.47 g/mol
LogP5.05
Rot. Bonds6

About 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965281) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965281
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1nncc(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H25N5O/c1-5-27-18-9-7-6-8-17(18)24-20-25-19(14-22-26-20)23-16-12-10-15(11-13-16)21(2,3)4/h6-14H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyWZXHZFYFTNDWTI-UHFFFAOYSA-N
XLogP5.05
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
3-N-(2-ethoxyphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943782
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
3-N-(2-ethoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964911
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
3-N-(2-ethoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967564
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212
5-N-(4-fluorophenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965548
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949798
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112965281) is 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCOc1ccccc1Nc1nncc(Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WZXHZFYFTNDWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-5-27-18-9-7-6-8-17(18)24-20-25-19(14-22-26-20)23-16-12-10-15(11-13-16)21(2,3)4/h6-14H,5H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).