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

C21H25N5 — CID 112963483

IUPAC3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(Nc3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C21H25N5/c1-14-10-15(2)12-18(11-14)23-19-13-22-26-20(25-19)24-17-8-6-16(7-9-17)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)
InChIKeyRVEMSLXNRNONAD-UHFFFAOYSA-N
MW347.47 g/mol
LogP5.27
Rot. Bonds4

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

3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963483) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963483
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(Nc3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C21H25N5/c1-14-10-15(2)12-18(11-14)23-19-13-22-26-20(25-19)24-17-8-6-16(7-9-17)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26)
InChIKeyRVEMSLXNRNONAD-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-(4-tert-butylphenyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962070
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476
3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
3-N-tert-butyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959034
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
5-N-(3,4-dimethoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963593
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964921
3-N-(3-chlorophenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963487
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963483) is 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)cc(Nc2cnnc(Nc3ccc(C(C)(C)C)cc3)n2)c1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RVEMSLXNRNONAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-14-10-15(2)12-18(11-14)23-19-13-22-26-20(25-19)24-17-8-6-16(7-9-17)21(3,4)5/h6-13H,1-5H3,(H2,23,24,25,26).
What are the key properties of 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-tert-butylphenyl)-5-N-(3,5-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 3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).