3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one

C10H6F3N3OS — CID 175926439

IUPAC3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H6F3N3OS/c11-5-3-7(13)6(12)1-4(5)2-8-9(17)14-10(18)16-15-8/h1,3H,2H2,(H2,14,16,17,18)
InChIKeyUGORPRADVLLVAD-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.84
Rot. Bonds2

About 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one

3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one (PubChem CID 175926439) has the molecular formula C10H6F3N3OS and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one
PubChem CID175926439
Molecular FormulaC10H6F3N3OS
Molecular Weight273.24 g/mol
Exact Mass273.02
IUPAC Name3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H6F3N3OS/c11-5-3-7(13)6(12)1-4(5)2-8-9(17)14-10(18)16-15-8/h1,3H,2H2,(H2,14,16,17,18)
InChIKeyUGORPRADVLLVAD-UHFFFAOYSA-N
XLogP1.84
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one?
The IUPAC name of 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one (CID 175926439) is 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one?
The canonical SMILES for 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one?
The InChIKey is UGORPRADVLLVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3OS/c11-5-3-7(13)6(12)1-4(5)2-8-9(17)14-10(18)16-15-8/h1,3H,2H2,(H2,14,16,17,18).
What are the key properties of 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one?
3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one has a molecular weight of 273.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidene-6-[(2,4,5-trifluorophenyl)methyl]-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 175926439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).