[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone

C22H15F6N7O2 — CID 118677192

About [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone

[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone (PubChem CID 118677192) has the molecular formula C22H15F6N7O2 and a molecular weight of 523.40 g/mol. Its IUPAC name is [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
• PubChem CID: 118677192
• Molecular Formula: C22H15F6N7O2
• Molecular Weight: 523.40 g/mol
• Exact Mass: 523.12
• IUPAC Name: [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCC1c1nc(-c2ccccc2OC(F)(F)F)n[nH]1
• InChI: InChI=1S/C22H15F6N7O2/c23-21(24,25)12-5-6-13(16(11-12)35-29-8-9-30-35)20(36)34-10-7-15(34)19-31-18(32-33-19)14-3-1-2-4-17(14)37-22(26,27)28/h1-6,8-9,11,15H,7,10H2,(H,31,32,33)
• InChIKey: DXOIVXMYAPKKGN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?

The IUPAC name of [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone (CID 118677192) is [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?

The canonical SMILES for [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone is O=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCC1c1nc(-c2ccccc2OC(F)(F)F)n[nH]1.

What is the InChIKey of [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?

The InChIKey is DXOIVXMYAPKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N7O2/c23-21(24,25)12-5-6-13(16(11-12)35-29-8-9-30-35)20(36)34-10-7-15(34)19-31-18(32-33-19)14-3-1-2-4-17(14)37-22(26,27)28/h1-6,8-9,11,15H,7,10H2,(H,31,32,33).

What are the key properties of [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?

[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone has a molecular weight of 523.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 118677192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).