2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine

C23H32N6 — CID 153425439

IUPAC2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3n[nH]c(C(C)(C)C)n3)nc(C(C)(C)C)n2)cc1
InChIInChI=1S/C23H32N6/c1-21(2,3)15-12-10-14(11-13-15)16-24-17(26-19(25-16)22(4,5)6)18-27-20(29-28-18)23(7,8)9/h10-13H,1-9H3,(H,27,28,29)
InChIKeyIVBMAQBKUUOQGE-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.22
Rot. Bonds2

About 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine

2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine (PubChem CID 153425439) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine
PubChem CID153425439
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3n[nH]c(C(C)(C)C)n3)nc(C(C)(C)C)n2)cc1
InChIInChI=1S/C23H32N6/c1-21(2,3)15-12-10-14(11-13-15)16-24-17(26-19(25-16)22(4,5)6)18-27-20(29-28-18)23(7,8)9/h10-13H,1-9H3,(H,27,28,29)
InChIKeyIVBMAQBKUUOQGE-UHFFFAOYSA-N
XLogP5.22
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine?
The IUPAC name of 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine (CID 153425439) is 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3n[nH]c(C(C)(C)C)n3)nc(C(C)(C)C)n2)cc1.
What is the InChIKey of 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine?
The InChIKey is IVBMAQBKUUOQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-21(2,3)15-12-10-14(11-13-15)16-24-17(26-19(25-16)22(4,5)6)18-27-20(29-28-18)23(7,8)9/h10-13H,1-9H3,(H,27,28,29).
What are the key properties of 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine?
2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine has a molecular weight of 392.55 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-tert-butylphenyl)-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,3,5-triazine is sourced from PubChem (CID 153425439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).