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

C22H15BrClN5 — CID 156536633

IUPAC8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(Cl)cc2)c1)c1nc2nncn2c2cc(Br)ccc12
InChIInChI=1S/C22H15BrClN5/c1-28(18-4-2-3-15(11-18)14-5-8-17(24)9-6-14)21-19-10-7-16(23)12-20(19)29-13-25-27-22(29)26-21/h2-13H,1H3
InChIKeyFSMXQFLJPPMZOB-UHFFFAOYSA-N
MW464.75 g/mol
LogP6.13
Rot. Bonds3

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

8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536633) has the molecular formula C22H15BrClN5 and a molecular weight of 464.75 g/mol. Its IUPAC name is 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536633
Molecular FormulaC22H15BrClN5
Molecular Weight464.75 g/mol
Exact Mass463.02
IUPAC Name8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(Cl)cc2)c1)c1nc2nncn2c2cc(Br)ccc12
InChIInChI=1S/C22H15BrClN5/c1-28(18-4-2-3-15(11-18)14-5-8-17(24)9-6-14)21-19-10-7-16(23)12-20(19)29-13-25-27-22(29)26-21/h2-13H,1H3
InChIKeyFSMXQFLJPPMZOB-UHFFFAOYSA-N
XLogP6.13
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.75
LogP ≤ 56.13
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-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536633) is 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(Cl)cc2)c1)c1nc2nncn2c2cc(Br)ccc12.
What is the InChIKey of 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is FSMXQFLJPPMZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN5/c1-28(18-4-2-3-15(11-18)14-5-8-17(24)9-6-14)21-19-10-7-16(23)12-20(19)29-13-25-27-22(29)26-21/h2-13H,1H3.
What are the key properties of 8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-bromo-N-[3-(4-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 464.75 g/mol, XLogP of 6.13, 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-chlorophenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).