6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine

C19H20F3N3S — CID 138560614

IUPAC6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CCN2CN=C(SCc3ccccc3)NC2)cc1
InChIInChI=1S/C19H20F3N3S/c20-19(21,22)17-8-6-15(7-9-17)10-11-25-13-23-18(24-14-25)26-12-16-4-2-1-3-5-16/h1-9H,10-14H2,(H,23,24)
InChIKeySEMIPVIVKQAOJX-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.36
Rot. Bonds5

About 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine

6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138560614) has the molecular formula C19H20F3N3S and a molecular weight of 379.45 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138560614
Molecular FormulaC19H20F3N3S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CCN2CN=C(SCc3ccccc3)NC2)cc1
InChIInChI=1S/C19H20F3N3S/c20-19(21,22)17-8-6-15(7-9-17)10-11-25-13-23-18(24-14-25)26-12-16-4-2-1-3-5-16/h1-9H,10-14H2,(H,23,24)
InChIKeySEMIPVIVKQAOJX-UHFFFAOYSA-N
XLogP4.36
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
CID 73352624
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806734
4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
CID 2806876
3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108833
(4S,5R)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 59655404
(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568453
4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568456
6-benzylsulfanyl-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312146
3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312423
6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312561
6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312633
6-benzylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560603

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138560614) is 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)c1ccc(CCN2CN=C(SCc3ccccc3)NC2)cc1.
What is the InChIKey of 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is SEMIPVIVKQAOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3S/c20-19(21,22)17-8-6-15(7-9-17)10-11-25-13-23-18(24-14-25)26-12-16-4-2-1-3-5-16/h1-9H,10-14H2,(H,23,24).
What are the key properties of 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 379.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138560614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).