3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H9F2N3OS — CID 136537041

IUPAC3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C10H9F2N3OS/c1-5(17-10-13-9(16)14-15-10)7-4-6(11)2-3-8(7)12/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyUCRWSPQYWQRWIN-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.23
Rot. Bonds3

About 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136537041) has the molecular formula C10H9F2N3OS and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136537041
Molecular FormulaC10H9F2N3OS
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C10H9F2N3OS/c1-5(17-10-13-9(16)14-15-10)7-4-6(11)2-3-8(7)12/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyUCRWSPQYWQRWIN-UHFFFAOYSA-N
XLogP2.23
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136537041) is 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(Sc1n[nH]c(=O)[nH]1)c1cc(F)ccc1F.
What is the InChIKey of 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UCRWSPQYWQRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3OS/c1-5(17-10-13-9(16)14-15-10)7-4-6(11)2-3-8(7)12/h2-5H,1H3,(H2,13,14,15,16).
What are the key properties of 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 257.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136537041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).