5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole

C13H12F5N3S — CID 123707143

IUPAC5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole
SMILESCc1c(SCC(F)(F)F)cc(-c2ncn[nH]2)c(C)c1C(F)F
InChIInChI=1S/C13H12F5N3S/c1-6-8(12-19-5-20-21-12)3-9(22-4-13(16,17)18)7(2)10(6)11(14)15/h3,5,11H,4H2,1-2H3,(H,19,20,21)
InChIKeySNDHFBRTDQXHJS-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.68
Rot. Bonds4

About 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole

5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole (PubChem CID 123707143) has the molecular formula C13H12F5N3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole
PubChem CID123707143
Molecular FormulaC13H12F5N3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole
SMILESCc1c(SCC(F)(F)F)cc(-c2ncn[nH]2)c(C)c1C(F)F
InChIInChI=1S/C13H12F5N3S/c1-6-8(12-19-5-20-21-12)3-9(22-4-13(16,17)18)7(2)10(6)11(14)15/h3,5,11H,4H2,1-2H3,(H,19,20,21)
InChIKeySNDHFBRTDQXHJS-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenethiol
CID 57091321
3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazole
CID 70562118
5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole
CID 123645784
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 140094292
pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-lambda6-sulfane
CID 146270530
3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzenethiol
CID 156186650
5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 168984045
5-[3-methylsulfinyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 168984083
5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole
CID 173038499
5-[4-methyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 174633891
5-[3-fluoro-2-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 153091231
3-(3-Methylsulfanylphenyl)-1H-[1,2,4]triazole
CID 59442527

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole (CID 123707143) is 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole is Cc1c(SCC(F)(F)F)cc(-c2ncn[nH]2)c(C)c1C(F)F.
What is the InChIKey of 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is SNDHFBRTDQXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3S/c1-6-8(12-19-5-20-21-12)3-9(22-4-13(16,17)18)7(2)10(6)11(14)15/h3,5,11H,4H2,1-2H3,(H,19,20,21).
What are the key properties of 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole?
5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 337.32 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 123707143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).