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

C21H25N5 — CID 112964240

IUPAC5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2nncc(Nc3ccccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C21H25N5/c1-5-15-10-12-16(13-11-15)23-20-25-19(14-22-26-20)24-18-9-7-6-8-17(18)21(2,3)4/h6-14H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyPGASYWHYPPTQKF-UHFFFAOYSA-N
MW347.47 g/mol
LogP5.22
Rot. Bonds5

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

5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964240) 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-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964240
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2nncc(Nc3ccccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C21H25N5/c1-5-15-10-12-16(13-11-15)23-20-25-19(14-22-26-20)24-18-9-7-6-8-17(18)21(2,3)4/h6-14H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyPGASYWHYPPTQKF-UHFFFAOYSA-N
XLogP5.22
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-ethylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964237
3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965222
5-N-(2-tert-butylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948788
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
5-N-(4-bromophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964254
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
5-N-(2,6-difluorophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964315
5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963223
3-N-butan-2-yl-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940945
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476
5-N-(2-tert-butylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945686

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964240) is 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine is CCc1ccc(Nc2nncc(Nc3ccccc3C(C)(C)C)n2)cc1.
What is the InChIKey of 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PGASYWHYPPTQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-5-15-10-12-16(13-11-15)23-20-25-19(14-22-26-20)24-18-9-7-6-8-17(18)21(2,3)4/h6-14H,5H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 347.47 g/mol, XLogP of 5.22, 5 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-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).