3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine

C23H18BrN5O2S — CID 18560433

About 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine

3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 18560433) has the molecular formula C23H18BrN5O2S and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
• PubChem CID: 18560433
• Molecular Formula: C23H18BrN5O2S
• Molecular Weight: 508.40 g/mol
• Exact Mass: 507.04
• IUPAC Name: 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
• SMILES: Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)c1C
• InChI: InChI=1S/C23H18BrN5O2S/c1-14-6-5-8-19(15(14)2)25-21-18-7-3-4-9-20(18)29-22(26-21)23(27-28-29)32(30,31)17-12-10-16(24)11-13-17/h3-13H,1-2H3,(H,25,26)
• InChIKey: UZMZRFYCHQHASU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?

The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 18560433) is 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine.

What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?

The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine is Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)c1C.

What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?

The InChIKey is UZMZRFYCHQHASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O2S/c1-14-6-5-8-19(15(14)2)25-21-18-7-3-4-9-20(18)29-22(26-21)23(27-28-29)32(30,31)17-12-10-16(24)11-13-17/h3-13H,1-2H3,(H,25,26).

What are the key properties of 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?

3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 508.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18560433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).