4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine

C12H14F3N3S — CID 175952160

IUPAC4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine
SMILESCCSC1=NCNCN1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3N3S/c1-2-19-12-17-6-16-7-18(12)5-8-3-10(14)11(15)4-9(8)13/h3-4,16H,2,5-7H2,1H3
InChIKeyJALOLINUBBWYLE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.53
Rot. Bonds3

About 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine

4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine (PubChem CID 175952160) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine
PubChem CID175952160
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine
SMILESCCSC1=NCNCN1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3N3S/c1-2-19-12-17-6-16-7-18(12)5-8-3-10(14)11(15)4-9(8)13/h3-4,16H,2,5-7H2,1H3
InChIKeyJALOLINUBBWYLE-UHFFFAOYSA-N
XLogP2.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine?
The IUPAC name of 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine (CID 175952160) is 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine is CCSC1=NCNCN1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine?
The InChIKey is JALOLINUBBWYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-2-19-12-17-6-16-7-18(12)5-8-3-10(14)11(15)4-9(8)13/h3-4,16H,2,5-7H2,1H3.
What are the key properties of 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine?
4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine has a molecular weight of 289.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3-[(2,4,5-trifluorophenyl)methyl]-2,6-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 175952160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).