5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C21H13F3N4O — CID 122479433

IUPAC5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cccc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N4O/c22-21(23,24)16-8-15(20-19(11-25)26-28-27-20)9-17(10-16)29-12-14-6-3-5-13-4-1-2-7-18(13)14/h1-10H,12H2,(H,26,27,28)
InChIKeyMMXDSDVGDXVHRC-UHFFFAOYSA-N
MW394.36 g/mol
LogP5.09
Rot. Bonds4

About 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479433) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479433
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cccc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N4O/c22-21(23,24)16-8-15(20-19(11-25)26-28-27-20)9-17(10-16)29-12-14-6-3-5-13-4-1-2-7-18(13)14/h1-10H,12H2,(H,26,27,28)
InChIKeyMMXDSDVGDXVHRC-UHFFFAOYSA-N
XLogP5.09
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122479433) is 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2cccc3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MMXDSDVGDXVHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-21(23,24)16-8-15(20-19(11-25)26-28-27-20)9-17(10-16)29-12-14-6-3-5-13-4-1-2-7-18(13)14/h1-10H,12H2,(H,26,27,28).
What are the key properties of 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 394.36 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).