1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole

C16H12F3N3O2S — CID 102112884

IUPAC1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1ccc(S(=O)(=O)n2nncc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-11-2-8-14(9-3-11)25(23,24)22-15(10-20-21-22)12-4-6-13(7-5-12)16(17,18)19/h2-10H,1H3
InChIKeyMXBMDUFVCDODNZ-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.51
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole

1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 102112884) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole
PubChem CID102112884
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1ccc(S(=O)(=O)n2nncc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-11-2-8-14(9-3-11)25(23,24)22-15(10-20-21-22)12-4-6-13(7-5-12)16(17,18)19/h2-10H,1H3
InChIKeyMXBMDUFVCDODNZ-UHFFFAOYSA-N
XLogP3.51
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(4-Fluorophenyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 71723310
4-[[4-(4-Methylphenyl)triazol-1-yl]methyl]benzenesulfonamide
CID 71723307
4-[2-[4-(4-Methylphenyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 71723312
4-Butyl-1-(4-methylphenyl)sulfonyltriazole
CID 303638
2-(4-Methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]triazole
CID 172433814
2-(4-Methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]triazole
CID 172437890
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172444420
1-[3-[4-(4-Ethylphenyl)triazol-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172445923
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-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172446875
1-[4-(Trifluoromethyl)phenyl]sulfonyl-4-[3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propyl]piperazine
CID 172448202
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172452235

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole (CID 102112884) is 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole is Cc1ccc(S(=O)(=O)n2nncc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is MXBMDUFVCDODNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-11-2-8-14(9-3-11)25(23,24)22-15(10-20-21-22)12-4-6-13(7-5-12)16(17,18)19/h2-10H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole?
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 367.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 102112884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).