2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol

C22H16F3N3O4S — CID 177371922

IUPAC2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C22H16F3N3O4S/c1-33(31,32)15-9-7-14(8-10-15)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-6-13(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3
InChIKeyINBHKSUIEFMDRU-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.43
Rot. Bonds4

About 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol

2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 177371922) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
PubChem CID177371922
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Name2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C22H16F3N3O4S/c1-33(31,32)15-9-7-14(8-10-15)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-6-13(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3
InChIKeyINBHKSUIEFMDRU-UHFFFAOYSA-N
XLogP4.43
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol (CID 177371922) is 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol is CS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1.
What is the InChIKey of 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is INBHKSUIEFMDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4S/c1-33(31,32)15-9-7-14(8-10-15)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-6-13(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3.
What are the key properties of 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol?
2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 475.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177371922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).