N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline

C26H21F3N4O3 — CID 68940773

About N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 68940773) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

• Compound Name: N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
• PubChem CID: 68940773
• Molecular Formula: C26H21F3N4O3
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.16
• IUPAC Name: N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
• SMILES: FC(F)(F)Oc1cccc(-c2n[nH]c(-c3ccccc3NC(C3=CC=CCC3)C3=COC=CO3)n2)c1
• InChI: InChI=1S/C26H21F3N4O3/c27-26(28,29)36-19-10-6-9-18(15-19)24-31-25(33-32-24)20-11-4-5-12-21(20)30-23(17-7-2-1-3-8-17)22-16-34-13-14-35-22/h1-2,4-7,9-16,23,30H,3,8H2,(H,31,32,33)
• InChIKey: ABZXDPHBJYSGLX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?

The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline (CID 68940773) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline.

What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?

The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline is FC(F)(F)Oc1cccc(-c2n[nH]c(-c3ccccc3NC(C3=CC=CCC3)C3=COC=CO3)n2)c1.

What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?

The InChIKey is ABZXDPHBJYSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c27-26(28,29)36-19-10-6-9-18(15-19)24-31-25(33-32-24)20-11-4-5-12-21(20)30-23(17-7-2-1-3-8-17)22-16-34-13-14-35-22/h1-2,4-7,9-16,23,30H,3,8H2,(H,31,32,33).

What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 494.47 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 68940773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).