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

C31H31Cl4F3N6S2 — CID 142560587

IUPAC3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1
InChIInChI=1S/C31H31Cl4F3N6S2/c32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21/h1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42)
InChIKeySLGPJGLRYSMBBQ-UHFFFAOYSA-N
MW750.57 g/mol
LogP8.62
Rot. Bonds10

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

3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 142560587) has the molecular formula C31H31Cl4F3N6S2 and a molecular weight of 750.57 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID142560587
Molecular FormulaC31H31Cl4F3N6S2
Molecular Weight750.57 g/mol
Exact Mass748.08
IUPAC Name3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1
InChIInChI=1S/C31H31Cl4F3N6S2/c32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21/h1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42)
InChIKeySLGPJGLRYSMBBQ-UHFFFAOYSA-N
XLogP8.62
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.57
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 142560587) is 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is SLGPJGLRYSMBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl4F3N6S2/c32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21/h1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42).
What are the key properties of 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 750.57 g/mol, XLogP of 8.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 142560587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).