3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole

C12H10F5N3OS — CID 50991081

IUPAC3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C12H10F5N3OS/c1-7-2-3-8(20-6-18-11(19-20)10(13)14)4-9(7)22(21)5-12(15,16)17/h2-4,6,10H,5H2,1H3
InChIKeyVOIQADHCQGKYMN-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.18
Rot. Bonds4

About 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole

3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole (PubChem CID 50991081) has the molecular formula C12H10F5N3OS and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole
PubChem CID50991081
Molecular FormulaC12H10F5N3OS
Molecular Weight339.29 g/mol
Exact Mass339.05
IUPAC Name3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C12H10F5N3OS/c1-7-2-3-8(20-6-18-11(19-20)10(13)14)4-9(7)22(21)5-12(15,16)17/h2-4,6,10H,5H2,1H3
InChIKeyVOIQADHCQGKYMN-UHFFFAOYSA-N
XLogP3.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole (CID 50991081) is 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)F)n2)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole?
The InChIKey is VOIQADHCQGKYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3OS/c1-7-2-3-8(20-6-18-11(19-20)10(13)14)4-9(7)22(21)5-12(15,16)17/h2-4,6,10H,5H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole?
3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole has a molecular weight of 339.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 50991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).