3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C12H11F2N3OS — CID 71970392

IUPAC3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2ccc(F)cc2F)n[nH]c1=O
InChIInChI=1S/C12H11F2N3OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(13)6-10(8)14/h2-4,6H,1,5,7H2,(H,15,18)
InChIKeyIJBJDOAQYYTMHB-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.33
Rot. Bonds5

About 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 71970392) has the molecular formula C12H11F2N3OS and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID71970392
Molecular FormulaC12H11F2N3OS
Molecular Weight283.30 g/mol
Exact Mass283.06
IUPAC Name3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2ccc(F)cc2F)n[nH]c1=O
InChIInChI=1S/C12H11F2N3OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(13)6-10(8)14/h2-4,6H,1,5,7H2,(H,15,18)
InChIKeyIJBJDOAQYYTMHB-UHFFFAOYSA-N
XLogP2.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 71970392) is 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(SCc2ccc(F)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is IJBJDOAQYYTMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS/c1-2-5-17-11(18)15-16-12(17)19-7-8-3-4-9(13)6-10(8)14/h2-4,6H,1,5,7H2,(H,15,18).
What are the key properties of 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71970392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).