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

C25H22BrN5O2S — CID 18590261

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

3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 18590261) has the molecular formula C25H22BrN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine
• PubChem CID: 18590261
• Molecular Formula: C25H22BrN5O2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.07
• IUPAC Name: 3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine
• SMILES: CC(CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12
• InChI: InChI=1S/C25H22BrN5O2S/c1-17(11-12-18-7-3-2-4-8-18)27-23-21-9-5-6-10-22(21)31-24(28-23)25(29-30-31)34(32,33)20-15-13-19(26)14-16-20/h2-10,13-17H,11-12H2,1H3,(H,27,28)
• InChIKey: MZJXBHARXFJIFC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine (CID 18590261) is 3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine.

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

The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine is CC(CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12.

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

The InChIKey is MZJXBHARXFJIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O2S/c1-17(11-12-18-7-3-2-4-8-18)27-23-21-9-5-6-10-22(21)31-24(28-23)25(29-30-31)34(32,33)20-15-13-19(26)14-16-20/h2-10,13-17H,11-12H2,1H3,(H,27,28).

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

3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 536.46 g/mol, XLogP of 5.31, 7 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-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18590261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).