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

C18H13F3N4O3S — CID 122479424

IUPAC5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(COc2cc(-c3n[nH]nc3C#N)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F3N4O3S/c1-29(26,27)15-4-2-11(3-5-15)10-28-14-7-12(6-13(8-14)18(19,20)21)17-16(9-22)23-25-24-17/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyDHXKLXPIJMVGAP-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.34
Rot. Bonds5

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

5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479424) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479424
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(COc2cc(-c3n[nH]nc3C#N)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F3N4O3S/c1-29(26,27)15-4-2-11(3-5-15)10-28-14-7-12(6-13(8-14)18(19,20)21)17-16(9-22)23-25-24-17/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyDHXKLXPIJMVGAP-UHFFFAOYSA-N
XLogP3.34
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122479424) is 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is CS(=O)(=O)c1ccc(COc2cc(-c3n[nH]nc3C#N)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DHXKLXPIJMVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-29(26,27)15-4-2-11(3-5-15)10-28-14-7-12(6-13(8-14)18(19,20)21)17-16(9-22)23-25-24-17/h2-8H,10H2,1H3,(H,23,24,25).
What are the key properties of 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 422.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).