2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid

C23H27N3O3 — CID 90751502

About 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 90751502) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• PubChem CID: 90751502
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
• SMILES: CCCn1nc(C(C)CC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
• InChI: InChI=1S/C23H27N3O3/c1-4-14-26-23(29)25(21(24-26)16(3)5-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22(27)28/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,28)
• InChIKey: ZMCFZTJXRJCFHY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (CID 90751502) is 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is CCCn1nc(C(C)CC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.

What is the InChIKey of 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

The InChIKey is ZMCFZTJXRJCFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-14-26-23(29)25(21(24-26)16(3)5-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22(27)28/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,28).

What are the key properties of 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?

2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 90751502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).