8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C26H24BrN5 — CID 156536306

IUPAC8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Br)ccc12
InChIInChI=1S/C26H24BrN5/c1-26(2,3)19-10-8-17(9-11-19)18-6-5-7-21(14-18)31(4)24-22-13-12-20(27)15-23(22)32-16-28-30-25(32)29-24/h5-16H,1-4H3
InChIKeyRJBRMMQLJGQFFK-UHFFFAOYSA-N
MW486.42 g/mol
LogP6.77
Rot. Bonds3

About 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536306) has the molecular formula C26H24BrN5 and a molecular weight of 486.42 g/mol. Its IUPAC name is 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536306
Molecular FormulaC26H24BrN5
Molecular Weight486.42 g/mol
Exact Mass485.12
IUPAC Name8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Br)ccc12
InChIInChI=1S/C26H24BrN5/c1-26(2,3)19-10-8-17(9-11-19)18-6-5-7-21(14-18)31(4)24-22-13-12-20(27)15-23(22)32-16-28-30-25(32)29-24/h5-16H,1-4H3
InChIKeyRJBRMMQLJGQFFK-UHFFFAOYSA-N
XLogP6.77
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536306) is 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Br)ccc12.
What is the InChIKey of 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is RJBRMMQLJGQFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5/c1-26(2,3)19-10-8-17(9-11-19)18-6-5-7-21(14-18)31(4)24-22-13-12-20(27)15-23(22)32-16-28-30-25(32)29-24/h5-16H,1-4H3.
What are the key properties of 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 486.42 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).