1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole

C22H16F3N3O2S — CID 142732080

IUPAC1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-15-6-12-18(13-7-15)31(29,30)28-14-21(26-27-28)20-5-3-2-4-19(20)16-8-10-17(11-9-16)22(23,24)25/h2-14H,1H3
InChIKeyKZAFOAHDRMMIIW-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.18
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole

1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole (PubChem CID 142732080) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole
PubChem CID142732080
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-15-6-12-18(13-7-15)31(29,30)28-14-21(26-27-28)20-5-3-2-4-19(20)16-8-10-17(11-9-16)22(23,24)25/h2-14H,1H3
InChIKeyKZAFOAHDRMMIIW-UHFFFAOYSA-N
XLogP5.18
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]triazole
CID 172433814
1-[3-[4-(4-Ethylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172446816
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172452235
1-[3-[4-(4-Tert-butylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172468452
1-Mesyl-4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole
CID 53483046
4-(4-Fluorophenyl)-1-[(4-methylphenyl)sulfonyl]-1 h-1,2,3-triazole
CID 71623276
1-(4-Methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole
CID 102112884
4-[2-(Cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 135073829
4-[2-(Cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 135073955
4-[2-[Bis(ethylsulfanyl)methyl]-4-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138970414
4-[2-[Bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138970415
N-[(4-fluorophenyl)methyl]-N-[(1R)-2-iodo-1-[4-(4-methylphenyl)triazol-2-yl]prop-2-enyl]-4-methylbenzenesulfonamide
CID 168349445

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole (CID 142732080) is 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3-c3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole?
The InChIKey is KZAFOAHDRMMIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-15-6-12-18(13-7-15)31(29,30)28-14-21(26-27-28)20-5-3-2-4-19(20)16-8-10-17(11-9-16)22(23,24)25/h2-14H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole?
1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole has a molecular weight of 443.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[2-[4-(trifluoromethyl)phenyl]phenyl]triazole is sourced from PubChem (CID 142732080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).