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

C13H12F5N3S — CID 50990994

IUPAC3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC(F)(F)F
InChIInChI=1S/C13H12F5N3S/c1-7-3-8(2)10(22-5-13(16,17)18)4-9(7)21-6-19-12(20-21)11(14)15/h3-4,6,11H,5H2,1-2H3
InChIKeyCNHGNRUCVALXCV-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.48
Rot. Bonds4

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

3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole (PubChem CID 50990994) has the molecular formula C13H12F5N3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole
PubChem CID50990994
Molecular FormulaC13H12F5N3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC(F)(F)F
InChIInChI=1S/C13H12F5N3S/c1-7-3-8(2)10(22-5-13(16,17)18)4-9(7)21-6-19-12(20-21)11(14)15/h3-4,6,11H,5H2,1-2H3
InChIKeyCNHGNRUCVALXCV-UHFFFAOYSA-N
XLogP4.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole (CID 50990994) is 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole is Cc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole?
The InChIKey is CNHGNRUCVALXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3S/c1-7-3-8(2)10(22-5-13(16,17)18)4-9(7)21-6-19-12(20-21)11(14)15/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole?
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole has a molecular weight of 337.32 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 50990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).