4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile

C12H9F3N4O2S — CID 91653120

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O2S/c1-19-7-17-18-11(19)6-22(20,21)9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7H,6H2,1H3
InChIKeyPUZWDXQTKXQOFY-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.68
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile

4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91653120) has the molecular formula C12H9F3N4O2S and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
PubChem CID91653120
Molecular FormulaC12H9F3N4O2S
Molecular Weight330.29 g/mol
Exact Mass330.04
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O2S/c1-19-7-17-18-11(19)6-22(20,21)9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7H,6H2,1H3
InChIKeyPUZWDXQTKXQOFY-UHFFFAOYSA-N
XLogP1.68
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-Dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 71905720
3,4-Dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 75418963
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 47090021
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 63539085
4-[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile
CID 71859789
4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71975008
4-Ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole
CID 75441683
4-[(5-Methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 75453494
4-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 75499853
4-[(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 75501807
5-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 81544967
4-[(4-Methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile (CID 91653120) is 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile is Cn1cnnc1CS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PUZWDXQTKXQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2S/c1-19-7-17-18-11(19)6-22(20,21)9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7H,6H2,1H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile?
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 330.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91653120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).