3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C10H8F3N3O2S — CID 167938781

IUPAC3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C10H8F3N3O2S/c1-19(17,18)7-4-2-3-6(5-7)8-14-9(16-15-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyRLERVRUOKOBEIA-UHFFFAOYSA-N
MW291.25 g/mol
LogP1.89
Rot. Bonds2

About 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 167938781) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID167938781
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C10H8F3N3O2S/c1-19(17,18)7-4-2-3-6(5-7)8-14-9(16-15-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyRLERVRUOKOBEIA-UHFFFAOYSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 71374173
2-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 121499050
5-(3-methylsulfonylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
CID 141347023
2-fluoro-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 167843343
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline
CID 25262704
N-[4-[3-[3-[5-[4-(methanesulfonamido)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl]methanesulfonamide
CID 118529756
3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole
CID 144804199
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
4-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 170341986
4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
CID 68877332

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 167938781) is 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CS(=O)(=O)c1cccc(-c2n[nH]c(C(F)(F)F)n2)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is RLERVRUOKOBEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-19(17,18)7-4-2-3-6(5-7)8-14-9(16-15-8)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 291.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 167938781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).