1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole

C12H10F5N3S — CID 50991082

IUPAC1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)F)n2)cc1SCC(F)F
InChIInChI=1S/C12H10F5N3S/c1-6-2-7(13)8(3-9(6)21-4-10(14)15)20-5-18-12(19-20)11(16)17/h2-3,5,10-11H,4H2,1H3
InChIKeyJTPDZGTUBCGKGS-UHFFFAOYSA-N
MW323.29 g/mol
LogP4.01
Rot. Bonds5

About 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole

1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole (PubChem CID 50991082) has the molecular formula C12H10F5N3S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
PubChem CID50991082
Molecular FormulaC12H10F5N3S
Molecular Weight323.29 g/mol
Exact Mass323.05
IUPAC Name1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)F)n2)cc1SCC(F)F
InChIInChI=1S/C12H10F5N3S/c1-6-2-7(13)8(3-9(6)21-4-10(14)15)20-5-18-12(19-20)11(16)17/h2-3,5,10-11H,4H2,1H3
InChIKeyJTPDZGTUBCGKGS-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole (CID 50991082) is 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole is Cc1cc(F)c(-n2cnc(C(F)F)n2)cc1SCC(F)F.
What is the InChIKey of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
The InChIKey is JTPDZGTUBCGKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3S/c1-6-2-7(13)8(3-9(6)21-4-10(14)15)20-5-18-12(19-20)11(16)17/h2-3,5,10-11H,4H2,1H3.
What are the key properties of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole has a molecular weight of 323.29 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 50991082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).