3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid

C32H25N5O3 — CID 177237137

About 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid

3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 177237137) has the molecular formula C32H25N5O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
• PubChem CID: 177237137
• Molecular Formula: C32H25N5O3
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
• SMILES: CC(C)Oc1ccc(-c2ccc(-c3nc(-c4ccc5nccnc5c4)n(-c4cccc(C(=O)O)c4)n3)cc2)cc1
• InChI: InChI=1S/C32H25N5O3/c1-20(2)40-27-13-10-22(11-14-27)21-6-8-23(9-7-21)30-35-31(24-12-15-28-29(19-24)34-17-16-33-28)37(36-30)26-5-3-4-25(18-26)32(38)39/h3-20H,1-2H3,(H,38,39)
• InChIKey: BOAIRFWKNMKMSR-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?

The IUPAC name of 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid (CID 177237137) is 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?

The canonical SMILES for 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid is CC(C)Oc1ccc(-c2ccc(-c3nc(-c4ccc5nccnc5c4)n(-c4cccc(C(=O)O)c4)n3)cc2)cc1.

What is the InChIKey of 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?

The InChIKey is BOAIRFWKNMKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O3/c1-20(2)40-27-13-10-22(11-14-27)21-6-8-23(9-7-21)30-35-31(24-12-15-28-29(19-24)34-17-16-33-28)37(36-30)26-5-3-4-25(18-26)32(38)39/h3-20H,1-2H3,(H,38,39).

What are the key properties of 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?

3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 527.58 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 177237137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).