4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid

C23H16ClN5O2 — CID 156557680

About 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid

4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid (PubChem CID 156557680) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid
• PubChem CID: 156557680
• Molecular Formula: C23H16ClN5O2
• Molecular Weight: 429.87 g/mol
• Exact Mass: 429.10
• IUPAC Name: 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid
• SMILES: CN(c1cccc(-c2ccc(C(=O)O)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
• InChI: InChI=1S/C23H16ClN5O2/c1-28(18-4-2-3-16(11-18)14-5-7-15(8-6-14)22(30)31)21-19-10-9-17(24)12-20(19)29-13-25-27-23(29)26-21/h2-13H,1H3,(H,30,31)
• InChIKey: ZOGWKPOMTAZPRI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 83.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.87
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid?

The IUPAC name of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid (CID 156557680) is 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid.

What is the SMILES notation for 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid?

The canonical SMILES for 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid is CN(c1cccc(-c2ccc(C(=O)O)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.

What is the InChIKey of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid?

The InChIKey is ZOGWKPOMTAZPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-28(18-4-2-3-16(11-18)14-5-7-15(8-6-14)22(30)31)21-19-10-9-17(24)12-20(19)29-13-25-27-23(29)26-21/h2-13H,1H3,(H,30,31).

What are the key properties of 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid?

4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid has a molecular weight of 429.87 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]benzoic acid is sourced from PubChem (CID 156557680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).