5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C21H13F3N4OS — CID 122479455

About 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479455) has the molecular formula C21H13F3N4OS and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
• PubChem CID: 122479455
• Molecular Formula: C21H13F3N4OS
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.08
• IUPAC Name: 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
• SMILES: N#Cc1n[nH]nc1-c1cc(OCc2ccccc2-c2cccs2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H13F3N4OS/c22-21(23,24)15-8-14(20-18(11-25)26-28-27-20)9-16(10-15)29-12-13-4-1-2-5-17(13)19-6-3-7-30-19/h1-10H,12H2,(H,26,27,28)
• InChIKey: XREADPPJYKFFGB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

The IUPAC name of 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122479455) is 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

What is the SMILES notation for 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

The canonical SMILES for 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2ccccc2-c2cccs2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

The InChIKey is XREADPPJYKFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4OS/c22-21(23,24)15-8-14(20-18(11-25)26-28-27-20)9-16(10-15)29-12-13-4-1-2-5-17(13)19-6-3-7-30-19/h1-10H,12H2,(H,26,27,28).

What are the key properties of 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 426.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).