2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid

C25H19F2N5O2 — CID 170344392

About 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid

2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (PubChem CID 170344392) has the molecular formula C25H19F2N5O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
• PubChem CID: 170344392
• Molecular Formula: C25H19F2N5O2
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(-c3cc(F)cc(F)c3)n3cnnc3c2c1
• InChI: InChI=1S/C25H19F2N5O2/c1-13-7-19(14(2)29-21-6-4-3-5-18(21)25(33)34)22-20(8-13)24-31-28-12-32(24)23(30-22)15-9-16(26)11-17(27)10-15/h3-12,14,29H,1-2H3,(H,33,34)
• InChIKey: MBWIQHZEXVBQHH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 92.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (CID 170344392) is 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(-c3cc(F)cc(F)c3)n3cnnc3c2c1.

What is the InChIKey of 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

The InChIKey is MBWIQHZEXVBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O2/c1-13-7-19(14(2)29-21-6-4-3-5-18(21)25(33)34)22-20(8-13)24-31-28-12-32(24)23(30-22)15-9-16(26)11-17(27)10-15/h3-12,14,29H,1-2H3,(H,33,34).

What are the key properties of 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?

2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid has a molecular weight of 459.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(3,5-difluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170344392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).