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

C21H25N5 — CID 112963223

IUPAC5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(C)c(Nc2nncc(Nc3ccccc3C(C)(C)C)n2)c1
InChIInChI=1S/C21H25N5/c1-14-10-11-15(2)18(12-14)24-20-25-19(13-22-26-20)23-17-9-7-6-8-16(17)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)
InChIKeyJVGDXAOWCMIGNX-UHFFFAOYSA-N
MW347.47 g/mol
LogP5.27
Rot. Bonds4

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

5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963223) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963223
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(C)c(Nc2nncc(Nc3ccccc3C(C)(C)C)n2)c1
InChIInChI=1S/C21H25N5/c1-14-10-11-15(2)18(12-14)24-20-25-19(13-22-26-20)23-17-9-7-6-8-16(17)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)
InChIKeyJVGDXAOWCMIGNX-UHFFFAOYSA-N
XLogP5.27
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-tert-butylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948788
3-N-(2,5-dimethylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112963276
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213
3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965222
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
5-N-(2,3-dimethylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963040
5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964240
3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951899
5-N-(2,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959689

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963223) is 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(C)c(Nc2nncc(Nc3ccccc3C(C)(C)C)n2)c1.
What is the InChIKey of 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JVGDXAOWCMIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-14-10-11-15(2)18(12-14)24-20-25-19(13-22-26-20)23-17-9-7-6-8-16(17)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26).
What are the key properties of 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 347.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).