3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid

C16H18F3N3O3 — CID 163439230

About 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid

3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid (PubChem CID 163439230) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid
• PubChem CID: 163439230
• Molecular Formula: C16H18F3N3O3
• Molecular Weight: 357.33 g/mol
• Exact Mass: 357.13
• IUPAC Name: 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid
• SMILES: CC(C)Oc1cc(-c2ncn(C(C)CC(=O)O)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C16H18F3N3O3/c1-9(2)25-13-6-11(5-12(7-13)16(17,18)19)15-20-8-22(21-15)10(3)4-14(23)24/h5-10H,4H2,1-3H3,(H,23,24)
• InChIKey: AXCJGSONDREBRZ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.33
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid?

The IUPAC name of 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid (CID 163439230) is 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid.

What is the SMILES notation for 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid?

The canonical SMILES for 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid is CC(C)Oc1cc(-c2ncn(C(C)CC(=O)O)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid?

The InChIKey is AXCJGSONDREBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-9(2)25-13-6-11(5-12(7-13)16(17,18)19)15-20-8-22(21-15)10(3)4-14(23)24/h5-10H,4H2,1-3H3,(H,23,24).

What are the key properties of 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid?

3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid has a molecular weight of 357.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid is sourced from PubChem (CID 163439230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).