1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole

C22H16F3N3O3S — CID 126648638

IUPAC1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole
SMILESCOc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C22H16F3N3O3S/c1-31-20-8-4-3-7-19(20)28-14-18(26-27-28)17-6-2-5-9-21(17)32(29,30)16-12-10-15(11-13-16)22(23,24)25/h2-14H,1H3
InChIKeyYEZGSUZTASVTCA-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.79
Rot. Bonds5

About 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole

1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole (PubChem CID 126648638) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole
PubChem CID126648638
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole
SMILESCOc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C22H16F3N3O3S/c1-31-20-8-4-3-7-19(20)28-14-18(26-27-28)17-6-2-5-9-21(17)32(29,30)16-12-10-15(11-13-16)22(23,24)25/h2-14H,1H3
InChIKeyYEZGSUZTASVTCA-UHFFFAOYSA-N
XLogP4.79
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-tert-butylbenzenesulfonyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole
CID 20865731
1-(2,5-Dimethoxyphenyl)-4-[2-(4-nitrophenyl)sulfonylphenyl]triazole
CID 129907769
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfonylaniline
CID 129907810
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylaniline
CID 129907934
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129908450
US10550091, No. LC-59
CID 130471924
2-Hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
CID 135356021
5-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-1H-1,2,3-triazole
CID 44581948
4-(4-Tert-butylphenyl)sulfonyl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole
CID 164613334
4-(4-Tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
Methyl 4-[2-[1-(2-fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907642
4-[2-[1-(2-Fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907643

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole?
The IUPAC name of 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole (CID 126648638) is 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole is COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole?
The InChIKey is YEZGSUZTASVTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-31-20-8-4-3-7-19(20)28-14-18(26-27-28)17-6-2-5-9-21(17)32(29,30)16-12-10-15(11-13-16)22(23,24)25/h2-14H,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole?
1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole has a molecular weight of 459.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole is sourced from PubChem (CID 126648638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).