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

C16H12F3N3O2S — CID 25242131

IUPAC1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-11-2-8-14(9-3-11)25(23,24)22-10-15(20-21-22)12-4-6-13(7-5-12)16(17,18)19/h2-10H,1H3
InChIKeyQFTWOXHJOXSKJB-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.51
Rot. Bonds3

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

1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 25242131) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
PubChem CID25242131
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-11-2-8-14(9-3-11)25(23,24)22-10-15(20-21-22)12-4-6-13(7-5-12)16(17,18)19/h2-10H,1H3
InChIKeyQFTWOXHJOXSKJB-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole (CID 25242131) is 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is QFTWOXHJOXSKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-11-2-8-14(9-3-11)25(23,24)22-10-15(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-4-[4-(trifluoromethyl)phenyl]triazole?
1-(4-methylphenyl)sulfonyl-4-[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-4-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 25242131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).