5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C20H23N5O — CID 112954480

IUPAC5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C20H23N5O/c1-14-5-4-6-18(15(14)2)23-19-13-22-25-20(24-19)21-12-11-16-7-9-17(26-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H2,21,23,24,25)
InChIKeyILZATKVJSCIHIF-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.90
Rot. Bonds7

About 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954480) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954480
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C20H23N5O/c1-14-5-4-6-18(15(14)2)23-19-13-22-25-20(24-19)21-12-11-16-7-9-17(26-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H2,21,23,24,25)
InChIKeyILZATKVJSCIHIF-UHFFFAOYSA-N
XLogP3.90
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2,3-dimethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954371
5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951223
5-N-(2,3-dimethylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952997
5-N-(2,5-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954476
3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112954532
3-N-(2,3-dimethylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954152
5-N-(2,3-dimethylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963838
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954514
3-N-(2,3-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952844
3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947766

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954480) is 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2nncc(Nc3cccc(C)c3C)n2)cc1.
What is the InChIKey of 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ILZATKVJSCIHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-5-4-6-18(15(14)2)23-19-13-22-25-20(24-19)21-12-11-16-7-9-17(26-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 349.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).