3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C28H30F2N6S2 — CID 154611726

IUPAC3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1cccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cccc(F)c4)CN3)NC2)c1
InChIInChI=1S/C28H30F2N6S2/c29-25-9-3-5-21(11-25)13-35-17-31-27(32-18-35)37-15-23-7-1-2-8-24(23)16-38-28-33-19-36(20-34-28)14-22-6-4-10-26(30)12-22/h1-12H,13-20H2,(H,31,32)(H,33,34)
InChIKeyOLXHGMCLBXWAPM-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.18
Rot. Bonds8

About 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 154611726) has the molecular formula C28H30F2N6S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID154611726
Molecular FormulaC28H30F2N6S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC Name3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1cccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cccc(F)c4)CN3)NC2)c1
InChIInChI=1S/C28H30F2N6S2/c29-25-9-3-5-21(11-25)13-35-17-31-27(32-18-35)37-15-23-7-1-2-8-24(23)16-38-28-33-19-36(20-34-28)14-22-6-4-10-26(30)12-22/h1-12H,13-20H2,(H,31,32)(H,33,34)
InChIKeyOLXHGMCLBXWAPM-UHFFFAOYSA-N
XLogP5.18
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Related Compounds

3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108833
(4S,5R)-4,5-diphenyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 59655398
CID 68568563
CID 68568563
4,5-diphenyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 68568566
(4S)-4,5-diphenyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 70887747
6-benzylsulfanyl-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312146
3-[(3-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312288
3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312422
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 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 154611726) is 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1cccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cccc(F)c4)CN3)NC2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is OLXHGMCLBXWAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6S2/c29-25-9-3-5-21(11-25)13-35-17-31-27(32-18-35)37-15-23-7-1-2-8-24(23)16-38-28-33-19-36(20-34-28)14-22-6-4-10-26(30)12-22/h1-12H,13-20H2,(H,31,32)(H,33,34).
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 552.72 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 154611726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).