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

C22H16BrN5 — CID 156536225

IUPAC8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccccc2)c1)c1nc2nncn2c2cc(Br)ccc12
InChIInChI=1S/C22H16BrN5/c1-27(18-9-5-8-16(12-18)15-6-3-2-4-7-15)21-19-11-10-17(23)13-20(19)28-14-24-26-22(28)25-21/h2-14H,1H3
InChIKeyBMUSKNDXLIYOPQ-UHFFFAOYSA-N
MW430.31 g/mol
LogP5.47
Rot. Bonds3

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

8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536225) has the molecular formula C22H16BrN5 and a molecular weight of 430.31 g/mol. Its IUPAC name is 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536225
Molecular FormulaC22H16BrN5
Molecular Weight430.31 g/mol
Exact Mass429.06
IUPAC Name8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccccc2)c1)c1nc2nncn2c2cc(Br)ccc12
InChIInChI=1S/C22H16BrN5/c1-27(18-9-5-8-16(12-18)15-6-3-2-4-7-15)21-19-11-10-17(23)13-20(19)28-14-24-26-22(28)25-21/h2-14H,1H3
InChIKeyBMUSKNDXLIYOPQ-UHFFFAOYSA-N
XLogP5.47
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536225) is 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccccc2)c1)c1nc2nncn2c2cc(Br)ccc12.
What is the InChIKey of 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is BMUSKNDXLIYOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5/c1-27(18-9-5-8-16(12-18)15-6-3-2-4-7-15)21-19-11-10-17(23)13-20(19)28-14-24-26-22(28)25-21/h2-14H,1H3.
What are the key properties of 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 430.31 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-methyl-N-(3-phenylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).