1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol

C23H18F6N6O2 — CID 23052485

About 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol

1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 23052485) has the molecular formula C23H18F6N6O2 and a molecular weight of 524.43 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol
• PubChem CID: 23052485
• Molecular Formula: C23H18F6N6O2
• Molecular Weight: 524.43 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol
• SMILES: OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(C(F)(F)F)cc2)n1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C23H18F6N6O2/c24-22(25,26)18-4-1-16(2-5-18)3-10-20-31-15-35(33-20)12-21(36,11-34-14-30-13-32-34)17-6-8-19(9-7-17)37-23(27,28)29/h1-10,13-15,36H,11-12H2/b10-3+
• InChIKey: ASHQCEQIQFUMFW-XCVCLJGOSA-N
• XLogP: 4.55
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol?

The IUPAC name of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol (CID 23052485) is 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol?

The canonical SMILES for 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol is OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(C(F)(F)F)cc2)n1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol?

The InChIKey is ASHQCEQIQFUMFW-XCVCLJGOSA-N. The full InChI is InChI=1S/C23H18F6N6O2/c24-22(25,26)18-4-1-16(2-5-18)3-10-20-31-15-35(33-20)12-21(36,11-34-14-30-13-32-34)17-6-8-19(9-7-17)37-23(27,28)29/h1-10,13-15,36H,11-12H2/b10-3+.

What are the key properties of 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol?

1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 524.43 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-3-[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 23052485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).