3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

C16H12F3N3S — CID 60558864

IUPAC3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F3N3S/c1-9(10-6-7-13(18)14(19)8-10)23-16-20-15(21-22-16)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,20,21,22)
InChIKeyRWOWFIZMULDXSJ-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.74
Rot. Bonds4

About 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (PubChem CID 60558864) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
PubChem CID60558864
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F3N3S/c1-9(10-6-7-13(18)14(19)8-10)23-16-20-15(21-22-16)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,20,21,22)
InChIKeyRWOWFIZMULDXSJ-UHFFFAOYSA-N
XLogP4.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (CID 60558864) is 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is CC(Sc1n[nH]c(-c2ccccc2F)n1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The InChIKey is RWOWFIZMULDXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c1-9(10-6-7-13(18)14(19)8-10)23-16-20-15(21-22-16)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,20,21,22).
What are the key properties of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole has a molecular weight of 335.35 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 60558864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).