3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine

C24H23N5O — CID 112967482

IUPAC3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H23N5O/c1-2-30-22-16-10-9-15-21(22)26-23-17-25-28-24(27-23)29(20-13-7-4-8-14-20)18-19-11-5-3-6-12-19/h3-17H,2,18H2,1H3,(H,26,27,28)
InChIKeyCWALJAGMLWNLJH-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.35
Rot. Bonds8

About 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112967482) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112967482
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H23N5O/c1-2-30-22-16-10-9-15-21(22)26-23-17-25-28-24(27-23)29(20-13-7-4-8-14-20)18-19-11-5-3-6-12-19/h3-17H,2,18H2,1H3,(H,26,27,28)
InChIKeyCWALJAGMLWNLJH-UHFFFAOYSA-N
XLogP5.35
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-ethoxyphenyl)-2-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112928845
5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
5-N-(2,4-dimethoxyphenyl)-3-N-ethyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112964441
3-N-methyl-5-N-(2-methylphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961740
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956258
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949798
3-N-(2-ethoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967564

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112967482) is 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is CCOc1ccccc1Nc1cnnc(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is CWALJAGMLWNLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-2-30-22-16-10-9-15-21(22)26-23-17-25-28-24(27-23)29(20-13-7-4-8-14-20)18-19-11-5-3-6-12-19/h3-17H,2,18H2,1H3,(H,26,27,28).
What are the key properties of 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 397.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(2-ethoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).