5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

C10H8F3N3O2S — CID 70562118

IUPAC5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O2S/c1-19(17,18)8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyRBZUEQRTFZMBIH-UHFFFAOYSA-N
MW291.25 g/mol
LogP1.89
Rot. Bonds2

About 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 70562118) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID70562118
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O2S/c1-19(17,18)8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyRBZUEQRTFZMBIH-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

1H-1,2,4-Triazole, 5-(p-sulfamoylphenyl)-
CID 199762
5-methylsulfonyl-3-(3-methylsulfonylphenyl)-1H-1,2,4-triazole
CID 145960828
3-fluoro-4-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 72131371
5-[4-(methylsulfonyl)phenyl]-1-propyl-1H-1,2,4-triazole
CID 72858806
5-butylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 129907072
5-allylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 129907254
1-(Benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 18313586
5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 58503769
(Z)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylohydrazide
CID 70564058
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
1-Hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol
CID 123654036
5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole
CID 123707143

Frequently Asked Questions

What is the IUPAC name of 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 70562118) is 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is CS(=O)(=O)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is RBZUEQRTFZMBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-19(17,18)8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-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 5-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70562118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).