4-phenyl-2-(trifluoromethylsulfonyl)triazole

C9H6F3N3O2S — CID 134964523

IUPAC4-phenyl-2-(trifluoromethylsulfonyl)triazole
SMILESO=S(=O)(n1ncc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)18(16,17)15-13-6-8(14-15)7-4-2-1-3-5-7/h1-6H
InChIKeyKBJUAGUXVGMXCF-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.64
Rot. Bonds2

About 4-phenyl-2-(trifluoromethylsulfonyl)triazole

4-phenyl-2-(trifluoromethylsulfonyl)triazole (PubChem CID 134964523) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-phenyl-2-(trifluoromethylsulfonyl)triazole.

Molecular Properties

Compound Name4-phenyl-2-(trifluoromethylsulfonyl)triazole
PubChem CID134964523
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name4-phenyl-2-(trifluoromethylsulfonyl)triazole
SMILESO=S(=O)(n1ncc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)18(16,17)15-13-6-8(14-15)7-4-2-1-3-5-7/h1-6H
InChIKeyKBJUAGUXVGMXCF-UHFFFAOYSA-N
XLogP1.64
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-1H-1,2,3-triazole
CID 137153
4-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 9899225
4-(2-Fluorophenyl)-1h-1,2,3-triazole
CID 9920462
4-(4-fluorophenyl)-1H-1,2,3-triazole
CID 9877471
4-[2-(trifluoromethyl)phenyl]-2H-triazole
CID 11694196
4-(3-Fluorophenyl)-1H-1,2,3-triazole
CID 71458329
4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 9899224
2-Methyl-4-phenyl-1,2,3-triazole
CID 13610390
2-Ethyl-4-phenyltriazole
CID 71449346
4-Phenyl-1,2,3-triazolylamine
CID 2320572
5-Benzhydryl-1-(trifluoromethylsulfonyl)pyrazole
CID 2806046
4-Phenyl-1-trifluoromethylsulfonyl-1h-1,2,3-tri-azole
CID 15531111

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(trifluoromethylsulfonyl)triazole?
The IUPAC name of 4-phenyl-2-(trifluoromethylsulfonyl)triazole (CID 134964523) is 4-phenyl-2-(trifluoromethylsulfonyl)triazole.
What is the SMILES notation for 4-phenyl-2-(trifluoromethylsulfonyl)triazole?
The canonical SMILES for 4-phenyl-2-(trifluoromethylsulfonyl)triazole is O=S(=O)(n1ncc(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of 4-phenyl-2-(trifluoromethylsulfonyl)triazole?
The InChIKey is KBJUAGUXVGMXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)18(16,17)15-13-6-8(14-15)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4-phenyl-2-(trifluoromethylsulfonyl)triazole?
4-phenyl-2-(trifluoromethylsulfonyl)triazole has a molecular weight of 277.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(trifluoromethylsulfonyl)triazole is sourced from PubChem (CID 134964523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).