5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C19H15F3N4O — CID 122477740

IUPAC5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(COc2cc(-c3n[nH]nc3C#N)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C19H15F3N4O/c1-11-3-4-13(12(2)5-11)10-27-16-7-14(6-15(8-16)19(20,21)22)18-17(9-23)24-26-25-18/h3-8H,10H2,1-2H3,(H,24,25,26)
InChIKeyMYRNMZNUWAGWKG-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.56
Rot. Bonds4

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

5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477740) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477740
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(COc2cc(-c3n[nH]nc3C#N)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C19H15F3N4O/c1-11-3-4-13(12(2)5-11)10-27-16-7-14(6-15(8-16)19(20,21)22)18-17(9-23)24-26-25-18/h3-8H,10H2,1-2H3,(H,24,25,26)
InChIKeyMYRNMZNUWAGWKG-UHFFFAOYSA-N
XLogP4.56
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122477740) is 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is Cc1ccc(COc2cc(-c3n[nH]nc3C#N)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MYRNMZNUWAGWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-11-3-4-13(12(2)5-11)10-27-16-7-14(6-15(8-16)19(20,21)22)18-17(9-23)24-26-25-18/h3-8H,10H2,1-2H3,(H,24,25,26).
What are the key properties of 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 372.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).